Molecule SMILES: CC1CC2(CC2)C1=NO
Rotational constants A, B, C (GHz): 2.33746, 1.40139, 0.99473
Dipole moment mu (Debye): 0.7992
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1250.3687
Zero-point vibrational energy (Hartree): 0.169495
Internal energy at 0 K (Hartree): -403.088851
Internal energy at 298.15 K (Hartree): -403.079549
Enthalpy at 298.15 K (Hartree): -403.078604
Free energy at 298.15 K (Hartree): -403.123052
Heat capacity at 298.15 K (cal/mol K): 35.116
Atomization energy at 0 K (kcal/mol): -1888.8046000361
Atomization energy at 298.15 K (kcal/mol): -1900.7429587611
Atomization enthalpy at 298.15 K (kcal/mol): -1912.004235275
Atomization free energy at 298.15 K (kcal/mol): -1754.0175493631