Molecule SMILES: CC12OC3CC1C2C=C3
Rotational constants A, B, C (GHz): 2.87205, 1.82324, 1.67692
Dipole moment mu (Debye): 1.2195
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 923.3635
Zero-point vibrational energy (Hartree): 0.161852
Internal energy at 0 K (Hartree): -385.903264
Internal energy at 298.15 K (Hartree): -385.896381
Enthalpy at 298.15 K (Hartree): -385.895437
Free energy at 298.15 K (Hartree): -385.933941
Heat capacity at 298.15 K (cal/mol K): 29.255
Atomization energy at 0 K (kcal/mol): -1921.293878511
Atomization energy at 298.15 K (kcal/mol): -1933.862256272
Atomization enthalpy at 298.15 K (kcal/mol): -1944.53116429
Atomization free energy at 298.15 K (kcal/mol): -1791.289073927