Molecule SMILES: CC1CC2COC1C=C2
Rotational constants A, B, C (GHz): 2.58713, 1.66629, 1.6447
Dipole moment mu (Debye): 1.496
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 989.5675
Zero-point vibrational energy (Hartree): 0.185753
Internal energy at 0 K (Hartree): -387.106267
Internal energy at 298.15 K (Hartree): -387.098764
Enthalpy at 298.15 K (Hartree): -387.09782
Free energy at 298.15 K (Hartree): -387.137756
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -2048.3374681241
Atomization energy at 298.15 K (kcal/mol): -2062.2938957931
Atomization enthalpy at 298.15 K (kcal/mol): -2074.148795821
Atomization free energy at 298.15 K (kcal/mol): -1905.4712390761