Molecule SMILES: CC12C=CCN1CC2O
Rotational constants A, B, C (GHz): 2.33423, 1.64167, 1.48626
Dipole moment mu (Debye): 1.0677
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1030.4962
Zero-point vibrational energy (Hartree): 0.171236
Internal energy at 0 K (Hartree): -403.131583
Internal energy at 298.15 K (Hartree): -403.123173
Enthalpy at 298.15 K (Hartree): -403.122229
Free energy at 298.15 K (Hartree): -403.164131
Heat capacity at 298.15 K (cal/mol K): 33.018
Atomization energy at 0 K (kcal/mol): -1915.619314624
Atomization energy at 298.15 K (kcal/mol): -1928.1174113771
Atomization enthalpy at 298.15 K (kcal/mol): -1939.3793154
Atomization free energy at 298.15 K (kcal/mol): -1779.7949915741