Molecule SMILES: C1CC1C1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.18674, 1.11035, 1.08745
Dipole moment mu (Debye): 1.7206
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1191.6257
Zero-point vibrational energy (Hartree): 0.160371
Internal energy at 0 K (Hartree): -385.822161
Internal energy at 298.15 K (Hartree): -385.814837
Enthalpy at 298.15 K (Hartree): -385.813893
Free energy at 298.15 K (Hartree): -385.854147
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1870.401016084
Atomization energy at 298.15 K (kcal/mol): -1882.6926623761
Atomization enthalpy at 298.15 K (kcal/mol): -1893.361570394
Atomization free energy at 298.15 K (kcal/mol): -1741.2176207811