Molecule SMILES: CC1(O)CC=C(CO)C1
Rotational constants A, B, C (GHz): 3.6368, 0.91924, 0.87377
Dipole moment mu (Debye): 1.9143
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1426.1321
Zero-point vibrational energy (Hartree): 0.181131
Internal energy at 0 K (Hartree): -424.23905
Internal energy at 298.15 K (Hartree): -424.229403
Enthalpy at 298.15 K (Hartree): -424.228459
Free energy at 298.15 K (Hartree): -424.27342
Heat capacity at 298.15 K (cal/mol K): 36.764
Atomization energy at 0 K (kcal/mol): -1994.9841429081
Atomization energy at 298.15 K (kcal/mol): -2007.5945637721
Atomization enthalpy at 298.15 K (kcal/mol): -2019.4494638
Atomization free energy at 298.15 K (kcal/mol): -1853.6697436171