Molecule SMILES: C1C=CCC2OC3C1C23
Rotational constants A, B, C (GHz): 2.64983, 1.96912, 1.40507
Dipole moment mu (Debye): 1.4486
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 963.86
Zero-point vibrational energy (Hartree): 0.161868
Internal energy at 0 K (Hartree): -385.852216
Internal energy at 298.15 K (Hartree): -385.84516
Enthalpy at 298.15 K (Hartree): -385.844215
Free energy at 298.15 K (Hartree): -385.884006
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1889.260799079
Atomization energy at 298.15 K (kcal/mol): -1901.7206177831
Atomization enthalpy at 298.15 K (kcal/mol): -1912.388898292
Atomization free energy at 298.15 K (kcal/mol): -1759.9544120121