Molecule SMILES: CC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.91142, 2.66825, 1.94781
Dipole moment mu (Debye): 1.797
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 682.0174
Zero-point vibrational energy (Hartree): 0.125526
Internal energy at 0 K (Hartree): -308.512137
Internal energy at 298.15 K (Hartree): -308.505941
Enthalpy at 298.15 K (Hartree): -308.504997
Free energy at 298.15 K (Hartree): -308.541884
Heat capacity at 298.15 K (cal/mol K): 23.717
Atomization energy at 0 K (kcal/mol): -1483.896887678
Atomization energy at 298.15 K (kcal/mol): -1493.3408981281
Atomization enthalpy at 298.15 K (kcal/mol): -1501.639077144
Atomization free energy at 298.15 K (kcal/mol): -1384.933698306