Molecule SMILES: CC1C2CC(CC12)=NO
Rotational constants A, B, C (GHz): 2.93731, 1.19262, 1.14048
Dipole moment mu (Debye): 0.8136
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1187.849
Zero-point vibrational energy (Hartree): 0.171219
Internal energy at 0 K (Hartree): -403.115267
Internal energy at 298.15 K (Hartree): -403.106616
Enthalpy at 298.15 K (Hartree): -403.105672
Free energy at 298.15 K (Hartree): -403.148493
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1905.3808777801
Atomization energy at 298.15 K (kcal/mol): -1917.7277448641
Atomization enthalpy at 298.15 K (kcal/mol): -1928.989648887
Atomization free energy at 298.15 K (kcal/mol): -1769.9820058321