Molecule SMILES: CN1C(=O)COCC1=O
Rotational constants A, B, C (GHz): 2.15347, 1.96876, 1.06755
Dipole moment mu (Debye): 1.2049
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1069.7354
Zero-point vibrational energy (Hartree): 0.124756
Internal energy at 0 K (Hartree): -475.086741
Internal energy at 298.15 K (Hartree): -475.07841
Enthalpy at 298.15 K (Hartree): -475.077466
Free energy at 298.15 K (Hartree): -475.120394
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1614.8140903481
Atomization energy at 298.15 K (kcal/mol): -1623.8062943181
Atomization enthalpy at 298.15 K (kcal/mol): -1632.696214321
Atomization free energy at 298.15 K (kcal/mol): -1505.913040943