Molecule SMILES: O=CC12CN1CCCC2
Rotational constants A, B, C (GHz): 2.77178, 1.37479, 1.13331
Dipole moment mu (Debye): 3.1988
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1146.8368
Zero-point vibrational energy (Hartree): 0.172282
Internal energy at 0 K (Hartree): -403.146733
Internal energy at 298.15 K (Hartree): -403.138593
Enthalpy at 298.15 K (Hartree): -403.137649
Free energy at 298.15 K (Hartree): -403.17947
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1925.126075974
Atomization energy at 298.15 K (kcal/mol): -1937.793600157
Atomization enthalpy at 298.15 K (kcal/mol): -1949.05550418
Atomization free energy at 298.15 K (kcal/mol): -1789.420352125