Molecule SMILES: CC1COCC(O)C=C1
Rotational constants A, B, C (GHz): 2.31034, 1.45691, 1.20872
Dipole moment mu (Debye): 2.1562
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1152.716
Zero-point vibrational energy (Hartree): 0.183478
Internal energy at 0 K (Hartree): -424.223056
Internal energy at 298.15 K (Hartree): -424.214072
Enthalpy at 298.15 K (Hartree): -424.213128
Free energy at 298.15 K (Hartree): -424.256766
Heat capacity at 298.15 K (cal/mol K): 34.365
Atomization energy at 0 K (kcal/mol): -1984.9477639621
Atomization energy at 298.15 K (kcal/mol): -1997.974223293
Atomization enthalpy at 298.15 K (kcal/mol): -2009.829123321
Atomization free energy at 298.15 K (kcal/mol): -1843.2192087311