Molecule SMILES: CC12OC(C=C1)C1CC21
Rotational constants A, B, C (GHz): 2.61782, 1.98718, 1.69056
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 912.484
Zero-point vibrational energy (Hartree): 0.160774
Internal energy at 0 K (Hartree): -385.864766
Internal energy at 298.15 K (Hartree): -385.857822
Enthalpy at 298.15 K (Hartree): -385.856878
Free energy at 298.15 K (Hartree): -385.895432
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1897.136037029
Atomization energy at 298.15 K (kcal/mol): -1909.666136741
Atomization enthalpy at 298.15 K (kcal/mol): -1920.335044759
Atomization free energy at 298.15 K (kcal/mol): -1767.124329846