Molecule SMILES: C1OC1C1CC=CCO1
Rotational constants A, B, C (GHz): 3.74138, 1.18458, 0.98896
Dipole moment mu (Debye): 2.2264
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1214.6344
Zero-point vibrational energy (Hartree): 0.159945
Internal energy at 0 K (Hartree): -423.003757
Internal energy at 298.15 K (Hartree): -422.995723
Enthalpy at 298.15 K (Hartree): -422.994779
Free energy at 298.15 K (Hartree): -423.036784
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1847.6782876851
Atomization energy at 298.15 K (kcal/mol): -1859.5237750781
Atomization enthalpy at 298.15 K (kcal/mol): -1870.192683096
Atomization free energy at 298.15 K (kcal/mol): -1718.8921055791