Molecule SMILES: CCC12CC1CC2=NO
Rotational constants A, B, C (GHz): 2.20989, 1.42037, 0.96674
Dipole moment mu (Debye): 1.0748
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1270.8724
Zero-point vibrational energy (Hartree): 0.16977
Internal energy at 0 K (Hartree): -403.086439
Internal energy at 298.15 K (Hartree): -403.077225
Enthalpy at 298.15 K (Hartree): -403.076281
Free energy at 298.15 K (Hartree): -403.120456
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -1887.2910483281
Atomization energy at 298.15 K (kcal/mol): -1899.2846278451
Atomization enthalpy at 298.15 K (kcal/mol): -1910.546531868
Atomization free energy at 298.15 K (kcal/mol): -1752.3885359991