Molecule SMILES: CC(C)C1CCC1=NO
Rotational constants A, B, C (GHz): 2.56824, 1.11436, 0.81725
Dipole moment mu (Debye): 0.7182
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1452.4765
Zero-point vibrational energy (Hartree): 0.192186
Internal energy at 0 K (Hartree): -404.308206
Internal energy at 298.15 K (Hartree): -404.298064
Enthalpy at 298.15 K (Hartree): -404.29712
Free energy at 298.15 K (Hartree): -404.343418
Heat capacity at 298.15 K (cal/mol K): 37.747
Atomization energy at 0 K (kcal/mol): -2026.1092168171
Atomization energy at 298.15 K (kcal/mol): -2039.2975734701
Atomization enthalpy at 298.15 K (kcal/mol): -2051.745469503
Atomization free energy at 298.15 K (kcal/mol): -1878.5856159711