Molecule SMILES: C1CC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.30268, 2.0156, 1.46638
Dipole moment mu (Debye): 3.8226
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 854.5583
Zero-point vibrational energy (Hartree): 0.146078
Internal energy at 0 K (Hartree): -363.889045
Internal energy at 298.15 K (Hartree): -363.882746
Enthalpy at 298.15 K (Hartree): -363.881802
Free energy at 298.15 K (Hartree): -363.919398
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1667.6152076441
Atomization energy at 298.15 K (kcal/mol): -1678.7716901551
Atomization enthalpy at 298.15 K (kcal/mol): -1688.255233672
Atomization free energy at 298.15 K (kcal/mol): -1552.9115825161