Molecule SMILES: CC1(O)CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.60553, 1.48512, 1.18129
Dipole moment mu (Debye): 1.6471
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1060.1283
Zero-point vibrational energy (Hartree): 0.123258
Internal energy at 0 K (Hartree): -475.082786
Internal energy at 298.15 K (Hartree): -475.074405
Enthalpy at 298.15 K (Hartree): -475.073461
Free energy at 298.15 K (Hartree): -475.115899
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1612.3322922531
Atomization energy at 298.15 K (kcal/mol): -1621.2931207731
Atomization enthalpy at 298.15 K (kcal/mol): -1630.1830407761
Atomization free energy at 298.15 K (kcal/mol): -1503.0923879881