Molecule SMILES: CCC12CN1CC(=O)C2
Rotational constants A, B, C (GHz): 3.23189, 1.17458, 0.98207
Dipole moment mu (Debye): 2.1637
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1259.8458
Zero-point vibrational energy (Hartree): 0.170533
Internal energy at 0 K (Hartree): -403.158863
Internal energy at 298.15 K (Hartree): -403.150229
Enthalpy at 298.15 K (Hartree): -403.149285
Free energy at 298.15 K (Hartree): -403.192364
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1932.737760144
Atomization energy at 298.15 K (kcal/mol): -1945.0952948811
Atomization enthalpy at 298.15 K (kcal/mol): -1956.357198904
Atomization free energy at 298.15 K (kcal/mol): -1797.511453171