Molecule SMILES: CC1CC2OCC2=C1C
Rotational constants A, B, C (GHz): 2.7006, 1.4407, 1.03353
Dipole moment mu (Debye): 1.9788
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1212.972
Zero-point vibrational energy (Hartree): 0.182493
Internal energy at 0 K (Hartree): -387.068313
Internal energy at 298.15 K (Hartree): -387.059562
Enthalpy at 298.15 K (Hartree): -387.058617
Free energy at 298.15 K (Hartree): -387.101459
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -2024.520991538
Atomization energy at 298.15 K (kcal/mol): -2037.6942879751
Atomization enthalpy at 298.15 K (kcal/mol): -2049.548560494
Atomization free energy at 298.15 K (kcal/mol): -1882.694544903