Molecule SMILES: CC1CC2CCN=C2O1
Rotational constants A, B, C (GHz): 3.905, 1.24548, 1.02716
Dipole moment mu (Debye): 3.8023
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1207.1006
Zero-point vibrational energy (Hartree): 0.173707
Internal energy at 0 K (Hartree): -403.185076
Internal energy at 298.15 K (Hartree): -403.17732
Enthalpy at 298.15 K (Hartree): -403.176376
Free energy at 298.15 K (Hartree): -403.217277
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1949.186653561
Atomization energy at 298.15 K (kcal/mol): -1962.0951412001
Atomization enthalpy at 298.15 K (kcal/mol): -1973.357045223
Atomization free energy at 298.15 K (kcal/mol): -1813.1445848881