Molecule SMILES: CC1(O)CC(C)(O)C=C1
Rotational constants A, B, C (GHz): 2.81808, 1.23008, 1.16575
Dipole moment mu (Debye): 1.7824
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1195.575
Zero-point vibrational energy (Hartree): 0.179962
Internal energy at 0 K (Hartree): -424.242161
Internal energy at 298.15 K (Hartree): -424.232405
Enthalpy at 298.15 K (Hartree): -424.231461
Free energy at 298.15 K (Hartree): -424.275817
Heat capacity at 298.15 K (cal/mol K): 38.172
Atomization energy at 0 K (kcal/mol): -1996.9363234071
Atomization energy at 298.15 K (kcal/mol): -2009.4783457901
Atomization enthalpy at 298.15 K (kcal/mol): -2021.3332458181
Atomization free energy at 298.15 K (kcal/mol): -1855.17388269