Molecule SMILES: CC1C2CC2CC1=NO
Rotational constants A, B, C (GHz): 2.47706, 1.4784, 1.05915
Dipole moment mu (Debye): 0.7458
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1178.4601
Zero-point vibrational energy (Hartree): 0.171327
Internal energy at 0 K (Hartree): -403.117277
Internal energy at 298.15 K (Hartree): -403.108733
Enthalpy at 298.15 K (Hartree): -403.107789
Free energy at 298.15 K (Hartree): -403.150238
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1906.6421708701
Atomization energy at 298.15 K (kcal/mol): -1919.0561814171
Atomization enthalpy at 298.15 K (kcal/mol): -1930.31808544
Atomization free energy at 298.15 K (kcal/mol): -1771.0770090371