Molecule SMILES: C1CC=C(C1)C=O
Rotational constants A, B, C (GHz): 6.54071, 1.85036, 1.48882
Dipole moment mu (Debye): 3.4213
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 802.2208
Zero-point vibrational energy (Hartree): 0.126018
Internal energy at 0 K (Hartree): -308.551121
Internal energy at 298.15 K (Hartree): -308.544577
Enthalpy at 298.15 K (Hartree): -308.543633
Free energy at 298.15 K (Hartree): -308.581771
Heat capacity at 298.15 K (cal/mol K): 23.694
Atomization energy at 0 K (kcal/mol): -1508.359698534
Atomization energy at 298.15 K (kcal/mol): -1517.585335852
Atomization enthalpy at 298.15 K (kcal/mol): -1525.883514868
Atomization free energy at 298.15 K (kcal/mol): -1409.963149789