Molecule SMILES: CC(=NO)C12CC1CC2
Rotational constants A, B, C (GHz): 3.30985, 1.08263, 0.97374
Dipole moment mu (Debye): 0.4842
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1296.1364
Zero-point vibrational energy (Hartree): 0.169567
Internal energy at 0 K (Hartree): -403.085571
Internal energy at 298.15 K (Hartree): -403.076237
Enthalpy at 298.15 K (Hartree): -403.075293
Free energy at 298.15 K (Hartree): -403.12053
Heat capacity at 298.15 K (cal/mol K): 34.65
Atomization energy at 0 K (kcal/mol): -1886.746370516
Atomization energy at 298.15 K (kcal/mol): -1898.664648953
Atomization enthalpy at 298.15 K (kcal/mol): -1909.926552976
Atomization free energy at 298.15 K (kcal/mol): -1752.434971665