Molecule SMILES: CN1CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.86009, 1.81283, 1.37368
Dipole moment mu (Debye): 2.844
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 945.1699
Zero-point vibrational energy (Hartree): 0.140172
Internal energy at 0 K (Hartree): -400.970898
Internal energy at 298.15 K (Hartree): -400.962272
Enthalpy at 298.15 K (Hartree): -400.961328
Free energy at 298.15 K (Hartree): -401.004018
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1582.302849058
Atomization energy at 298.15 K (kcal/mol): -1591.998490617
Atomization enthalpy at 298.15 K (kcal/mol): -1601.482034134
Atomization free energy at 298.15 K (kcal/mol): -1469.079517661