Molecule SMILES: CN1CC(=O)COC1=O
Rotational constants A, B, C (GHz): 2.97512, 1.41819, 1.00301
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1127.9211
Zero-point vibrational energy (Hartree): 0.12404
Internal energy at 0 K (Hartree): -475.077063
Internal energy at 298.15 K (Hartree): -475.068617
Enthalpy at 298.15 K (Hartree): -475.067673
Free energy at 298.15 K (Hartree): -475.110861
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1608.7410582461
Atomization energy at 298.15 K (kcal/mol): -1617.661098681
Atomization enthalpy at 298.15 K (kcal/mol): -1626.551018684
Atomization free energy at 298.15 K (kcal/mol): -1499.930997646