Molecule SMILES: CCC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.81804, 1.04641, 0.88793
Dipole moment mu (Debye): 2.1183
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1361.7094
Zero-point vibrational energy (Hartree): 0.183442
Internal energy at 0 K (Hartree): -387.086607
Internal energy at 298.15 K (Hartree): -387.07805
Enthalpy at 298.15 K (Hartree): -387.077106
Free energy at 298.15 K (Hartree): -387.120048
Heat capacity at 298.15 K (cal/mol K): 33.0
Atomization energy at 0 K (kcal/mol): -2036.0006411841
Atomization energy at 298.15 K (kcal/mol): -2049.2956743671
Atomization enthalpy at 298.15 K (kcal/mol): -2061.150574395
Atomization free energy at 298.15 K (kcal/mol): -1894.3593097041