Molecule SMILES: CC1CC2CC1C2=NO
Rotational constants A, B, C (GHz): 2.55486, 1.38633, 1.18567
Dipole moment mu (Debye): 1.1254
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1148.3906
Zero-point vibrational energy (Hartree): 0.171972
Internal energy at 0 K (Hartree): -403.097216
Internal energy at 298.15 K (Hartree): -403.088954
Enthalpy at 298.15 K (Hartree): -403.08801
Free energy at 298.15 K (Hartree): -403.129804
Heat capacity at 298.15 K (cal/mol K): 32.696
Atomization energy at 0 K (kcal/mol): -1894.0537128211
Atomization energy at 298.15 K (kcal/mol): -1906.6446809061
Atomization enthalpy at 298.15 K (kcal/mol): -1917.906584929
Atomization free energy at 298.15 K (kcal/mol): -1758.2544901311