Molecule SMILES: CC12OC1C=C1CCC21
Rotational constants A, B, C (GHz): 3.09712, 1.60524, 1.28328
Dipole moment mu (Debye): 1.5441
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1038.7735
Zero-point vibrational energy (Hartree): 0.159913
Internal energy at 0 K (Hartree): -385.857465
Internal energy at 298.15 K (Hartree): -385.849917
Enthalpy at 298.15 K (Hartree): -385.848973
Free energy at 298.15 K (Hartree): -385.889041
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1892.55459382
Atomization energy at 298.15 K (kcal/mol): -1904.705678096
Atomization enthalpy at 298.15 K (kcal/mol): -1915.374586114
Atomization free energy at 298.15 K (kcal/mol): -1763.113919827