Molecule SMILES: C1CC(=O)C=C1
Rotational constants A, B, C (GHz): 7.42718, 3.57756, 2.48815
Dipole moment mu (Debye): 3.5709
Isotropic polarizability alpha (Bohr^3): 52.33
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 505.106
Zero-point vibrational energy (Hartree): 0.097695
Internal energy at 0 K (Hartree): -269.27132
Internal energy at 298.15 K (Hartree): -269.266149
Enthalpy at 298.15 K (Hartree): -269.265204
Free energy at 298.15 K (Hartree): -269.299973
Heat capacity at 298.15 K (cal/mol K): 18.812
Atomization energy at 0 K (kcal/mol): -1236.972723687
Atomization energy at 298.15 K (kcal/mol): -1244.393645121
Atomization enthalpy at 298.15 K (kcal/mol): -1250.912836122
Atomization free energy at 298.15 K (kcal/mol): -1159.821119646