Molecule SMILES: CC1C2OC1(C=O)C=C2
Rotational constants A, B, C (GHz): 2.53194, 1.7421, 1.30138
Dipole moment mu (Debye): 4.042
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1005.1002
Zero-point vibrational energy (Hartree): 0.134258
Internal energy at 0 K (Hartree): -421.781665
Internal energy at 298.15 K (Hartree): -421.773738
Enthalpy at 298.15 K (Hartree): -421.772794
Free energy at 298.15 K (Hartree): -421.814084
Heat capacity at 298.15 K (cal/mol K): 30.446
Atomization energy at 0 K (kcal/mol): -1708.656178771
Atomization energy at 298.15 K (kcal/mol): -1718.791704139
Atomization enthalpy at 298.15 K (kcal/mol): -1728.274620147
Atomization free energy at 298.15 K (kcal/mol): -1592.859432965