Molecule SMILES: CC1C2OC1C=C2
Rotational constants A, B, C (GHz): 5.60994, 2.52705, 2.48854
Dipole moment mu (Debye): 1.7912
Isotropic polarizability alpha (Bohr^3): 60.4
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 621.8447
Zero-point vibrational energy (Hartree): 0.125884
Internal energy at 0 K (Hartree): -308.468255
Internal energy at 298.15 K (Hartree): -308.462522
Enthalpy at 298.15 K (Hartree): -308.461578
Free energy at 298.15 K (Hartree): -308.497335
Heat capacity at 298.15 K (cal/mol K): 23.04
Atomization energy at 0 K (kcal/mol): -1456.36053774
Atomization energy at 298.15 K (kcal/mol): -1466.095084857
Atomization enthalpy at 298.15 K (kcal/mol): -1474.393263873
Atomization free energy at 298.15 K (kcal/mol): -1356.9787998651