Molecule SMILES: CC1CC(C=O)=CCO1
Rotational constants A, B, C (GHz): 2.82642, 1.18337, 0.86229
Dipole moment mu (Debye): 2.6454
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1326.1503
Zero-point vibrational energy (Hartree): 0.158774
Internal energy at 0 K (Hartree): -423.057
Internal energy at 298.15 K (Hartree): -423.048343
Enthalpy at 298.15 K (Hartree): -423.047399
Free energy at 298.15 K (Hartree): -423.090401
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1881.0887493721
Atomization energy at 298.15 K (kcal/mol): -1892.5432986581
Atomization enthalpy at 298.15 K (kcal/mol): -1903.212206676
Atomization free energy at 298.15 K (kcal/mol): -1752.537255632