Molecule SMILES: COCC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.18038, 1.04674, 0.9848
Dipole moment mu (Debye): 1.1414
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1274.317
Zero-point vibrational energy (Hartree): 0.158495
Internal energy at 0 K (Hartree): -422.961311
Internal energy at 298.15 K (Hartree): -422.952978
Enthalpy at 298.15 K (Hartree): -422.952034
Free energy at 298.15 K (Hartree): -422.994901
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1821.0430406711
Atomization energy at 298.15 K (kcal/mol): -1832.700902873
Atomization enthalpy at 298.15 K (kcal/mol): -1843.3698108911
Atomization free energy at 298.15 K (kcal/mol): -1692.6101461321