Molecule SMILES: OC12CC3=CCOC1C23
Rotational constants A, B, C (GHz): 3.42747, 1.64674, 1.30744
Dipole moment mu (Debye): 0.5945
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 963.9969
Zero-point vibrational energy (Hartree): 0.136454
Internal energy at 0 K (Hartree): -421.73871
Internal energy at 298.15 K (Hartree): -421.731648
Enthalpy at 298.15 K (Hartree): -421.730704
Free energy at 298.15 K (Hartree): -421.769627
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1681.7015296761
Atomization energy at 298.15 K (kcal/mol): -1692.3798503291
Atomization enthalpy at 298.15 K (kcal/mol): -1701.862766337
Atomization free energy at 298.15 K (kcal/mol): -1564.9622653521