Molecule SMILES: CC12CC(=NO)C1N2
Rotational constants A, B, C (GHz): 5.29318, 1.31975, 1.18647
Dipole moment mu (Debye): 1.2283
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1020.3552
Zero-point vibrational energy (Hartree): 0.129957
Internal energy at 0 K (Hartree): -379.840098
Internal energy at 298.15 K (Hartree): -379.832439
Enthalpy at 298.15 K (Hartree): -379.831494
Free energy at 298.15 K (Hartree): -379.871842
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1488.296353277
Atomization energy at 298.15 K (kcal/mol): -1497.7102432951
Atomization enthalpy at 298.15 K (kcal/mol): -1506.6001632981
Atomization free energy at 298.15 K (kcal/mol): -1380.8429671351