Molecule SMILES: C1C2OC1C21CCC=C1
Rotational constants A, B, C (GHz): 3.84351, 1.39842, 1.16795
Dipole moment mu (Debye): 2.0307
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1079.8948
Zero-point vibrational energy (Hartree): 0.160626
Internal energy at 0 K (Hartree): -385.829159
Internal energy at 298.15 K (Hartree): -385.821917
Enthalpy at 298.15 K (Hartree): -385.820973
Free energy at 298.15 K (Hartree): -385.861377
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1874.7923240661
Atomization energy at 298.15 K (kcal/mol): -1887.135426096
Atomization enthalpy at 298.15 K (kcal/mol): -1897.804334114
Atomization free energy at 298.15 K (kcal/mol): -1745.754510851