Molecule SMILES: CN1C(C=O)C1C1CC1
Rotational constants A, B, C (GHz): 2.44738, 1.26659, 1.08783
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1226.4074
Zero-point vibrational energy (Hartree): 0.169428
Internal energy at 0 K (Hartree): -403.108332
Internal energy at 298.15 K (Hartree): -403.099015
Enthalpy at 298.15 K (Hartree): -403.09807
Free energy at 298.15 K (Hartree): -403.142675
Heat capacity at 298.15 K (cal/mol K): 34.2
Atomization energy at 0 K (kcal/mol): -1901.029102865
Atomization energy at 298.15 K (kcal/mol): -1912.958048955
Atomization enthalpy at 298.15 K (kcal/mol): -1924.219325469
Atomization free energy at 298.15 K (kcal/mol): -1766.33115847