Molecule SMILES: CC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.57546, 1.67222, 1.44808
Dipole moment mu (Debye): 1.3458
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 923.4183
Zero-point vibrational energy (Hartree): 0.154437
Internal energy at 0 K (Hartree): -347.781524
Internal energy at 298.15 K (Hartree): -347.774376
Enthalpy at 298.15 K (Hartree): -347.773432
Free energy at 298.15 K (Hartree): -347.812743
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1748.748983799
Atomization energy at 298.15 K (kcal/mol): -1760.261891422
Atomization enthalpy at 298.15 K (kcal/mol): -1770.338430944
Atomization free energy at 298.15 K (kcal/mol): -1628.211407498