Molecule SMILES: CCC12CC(C1)C2=NO
Rotational constants A, B, C (GHz): 2.27173, 1.3846, 1.03526
Dipole moment mu (Debye): 1.2616
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1239.8386
Zero-point vibrational energy (Hartree): 0.170202
Internal energy at 0 K (Hartree): -403.05758
Internal energy at 298.15 K (Hartree): -403.048582
Enthalpy at 298.15 K (Hartree): -403.047638
Free energy at 298.15 K (Hartree): -403.091316
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1869.1817660971
Atomization energy at 298.15 K (kcal/mol): -1881.3108875581
Atomization enthalpy at 298.15 K (kcal/mol): -1892.572791581
Atomization free energy at 298.15 K (kcal/mol): -1734.1029237391