Molecule SMILES: CC1CC2=C(OC=C2)O1
Rotational constants A, B, C (GHz): 4.32397, 1.30049, 1.05583
Dipole moment mu (Debye): 2.0383
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1125.815
Zero-point vibrational energy (Hartree): 0.137542
Internal energy at 0 K (Hartree): -421.849612
Internal energy at 298.15 K (Hartree): -421.842144
Enthalpy at 298.15 K (Hartree): -421.8412
Free energy at 298.15 K (Hartree): -421.882081
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1751.293532794
Atomization energy at 298.15 K (kcal/mol): -1761.7170847931
Atomization enthalpy at 298.15 K (kcal/mol): -1771.2000008011
Atomization free energy at 298.15 K (kcal/mol): -1635.5281624381