Molecule SMILES: CC1CC2CC(=NO)C12
Rotational constants A, B, C (GHz): 2.69934, 1.31487, 1.0362
Dipole moment mu (Debye): 0.8819
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1214.3843
Zero-point vibrational energy (Hartree): 0.170357
Internal energy at 0 K (Hartree): -403.085702
Internal energy at 298.15 K (Hartree): -403.076951
Enthalpy at 298.15 K (Hartree): -403.076006
Free energy at 298.15 K (Hartree): -403.119376
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1886.8285741951
Atomization energy at 298.15 K (kcal/mol): -1899.1126903791
Atomization enthalpy at 298.15 K (kcal/mol): -1910.373966893
Atomization free energy at 298.15 K (kcal/mol): -1751.7108262791