Molecule SMILES: CC1(C)C2CC(=NO)C12
Rotational constants A, B, C (GHz): 3.72543, 1.00811, 0.98244
Dipole moment mu (Debye): 1.2639
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1309.9189
Zero-point vibrational energy (Hartree): 0.169062
Internal energy at 0 K (Hartree): -403.085025
Internal energy at 298.15 K (Hartree): -403.075808
Enthalpy at 298.15 K (Hartree): -403.074864
Free energy at 298.15 K (Hartree): -403.118457
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1886.403750602
Atomization energy at 298.15 K (kcal/mol): -1898.3954475921
Atomization enthalpy at 298.15 K (kcal/mol): -1909.657351615
Atomization free energy at 298.15 K (kcal/mol): -1751.1341455081