Molecule SMILES: C1CC2OC1C=C2
Rotational constants A, B, C (GHz): 4.1794, 3.52613, 3.10156
Dipole moment mu (Debye): 1.6125
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 551.6013
Zero-point vibrational energy (Hartree): 0.128454
Internal energy at 0 K (Hartree): -308.516376
Internal energy at 298.15 K (Hartree): -308.51133
Enthalpy at 298.15 K (Hartree): -308.510385
Free energy at 298.15 K (Hartree): -308.544821
Heat capacity at 298.15 K (cal/mol K): 20.954
Atomization energy at 0 K (kcal/mol): -1486.556898329
Atomization energy at 298.15 K (kcal/mol): -1496.722544129
Atomization enthalpy at 298.15 K (kcal/mol): -1505.020095636
Atomization free energy at 298.15 K (kcal/mol): -1386.776692239