Molecule SMILES: OC12CC1C=C1COC21
Rotational constants A, B, C (GHz): 3.07547, 1.6454, 1.31326
Dipole moment mu (Debye): 0.9826
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 980.347
Zero-point vibrational energy (Hartree): 0.136509
Internal energy at 0 K (Hartree): -421.763771
Internal energy at 298.15 K (Hartree): -421.756558
Enthalpy at 298.15 K (Hartree): -421.755614
Free energy at 298.15 K (Hartree): -421.79501
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1697.4275327251
Atomization energy at 298.15 K (kcal/mol): -1708.0110995191
Atomization enthalpy at 298.15 K (kcal/mol): -1717.494015527
Atomization free energy at 298.15 K (kcal/mol): -1580.890326299