Molecule SMILES: CC1CCC2=C1ON=C2
Rotational constants A, B, C (GHz): 2.85677, 1.62383, 1.09049
Dipole moment mu (Debye): 3.4676
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1100.9312
Zero-point vibrational energy (Hartree): 0.150118
Internal energy at 0 K (Hartree): -401.956359
Internal energy at 298.15 K (Hartree): -401.948857
Enthalpy at 298.15 K (Hartree): -401.947912
Free energy at 298.15 K (Hartree): -401.988439
Heat capacity at 298.15 K (cal/mol K): 28.93
Atomization energy at 0 K (kcal/mol): -1806.0072975221
Atomization energy at 298.15 K (kcal/mol): -1817.2980669591
Atomization enthalpy at 298.15 K (kcal/mol): -1827.373351463
Atomization free energy at 298.15 K (kcal/mol): -1683.2602620321