Molecule SMILES: CC1(O)CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.60367, 1.49732, 1.19009
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1058.9382
Zero-point vibrational energy (Hartree): 0.123224
Internal energy at 0 K (Hartree): -475.081162
Internal energy at 298.15 K (Hartree): -475.072722
Enthalpy at 298.15 K (Hartree): -475.071777
Free energy at 298.15 K (Hartree): -475.114289
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -1611.3132176371
Atomization energy at 298.15 K (kcal/mol): -1620.237023126
Atomization enthalpy at 298.15 K (kcal/mol): -1629.12631562
Atomization free energy at 298.15 K (kcal/mol): -1502.0820984981