Molecule SMILES: CC(C)(O)C1OCC=C1
Rotational constants A, B, C (GHz): 2.90815, 1.26918, 1.12406
Dipole moment mu (Debye): 1.0065
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1191.2279
Zero-point vibrational energy (Hartree): 0.18047
Internal energy at 0 K (Hartree): -424.234497
Internal energy at 298.15 K (Hartree): -424.224916
Enthalpy at 298.15 K (Hartree): -424.223972
Free energy at 298.15 K (Hartree): -424.268508
Heat capacity at 298.15 K (cal/mol K): 36.405
Atomization energy at 0 K (kcal/mol): -1992.127094431
Atomization energy at 298.15 K (kcal/mol): -2004.778930889
Atomization enthalpy at 298.15 K (kcal/mol): -2016.633830917
Atomization free energy at 298.15 K (kcal/mol): -1850.587419409