Molecule SMILES: CC(=NO)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.51823, 1.09339, 0.96896
Dipole moment mu (Debye): 0.5051
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1279.6363
Zero-point vibrational energy (Hartree): 0.170324
Internal energy at 0 K (Hartree): -403.065056
Internal energy at 298.15 K (Hartree): -403.056214
Enthalpy at 298.15 K (Hartree): -403.05527
Free energy at 298.15 K (Hartree): -403.099191
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1873.8730233811
Atomization energy at 298.15 K (kcal/mol): -1886.100036246
Atomization enthalpy at 298.15 K (kcal/mol): -1897.361940269
Atomization free energy at 298.15 K (kcal/mol): -1739.044557114