Molecule SMILES: CC1(C)OC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 2.73858, 1.45755, 1.20187
Dipole moment mu (Debye): 3.6815
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1072.1709
Zero-point vibrational energy (Hartree): 0.122853
Internal energy at 0 K (Hartree): -475.088158
Internal energy at 298.15 K (Hartree): -475.079735
Enthalpy at 298.15 K (Hartree): -475.078791
Free energy at 298.15 K (Hartree): -475.121283
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1615.7032706011
Atomization energy at 298.15 K (kcal/mol): -1624.6377437431
Atomization enthalpy at 298.15 K (kcal/mol): -1633.5276637461
Atomization free energy at 298.15 K (kcal/mol): -1506.470896444