Molecule SMILES: C1CC(=O)C=CCOC1
Rotational constants A, B, C (GHz): 2.46658, 1.50291, 1.0815
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1136.9646
Zero-point vibrational energy (Hartree): 0.160221
Internal energy at 0 K (Hartree): -423.030828
Internal energy at 298.15 K (Hartree): -423.022552
Enthalpy at 298.15 K (Hartree): -423.021608
Free energy at 298.15 K (Hartree): -423.063943
Heat capacity at 298.15 K (cal/mol K): 31.529
Atomization energy at 0 K (kcal/mol): -1864.665583824
Atomization energy at 298.15 K (kcal/mol): -1876.359214039
Atomization enthalpy at 298.15 K (kcal/mol): -1887.028122057
Atomization free energy at 298.15 K (kcal/mol): -1735.9346225101