Molecule SMILES: OCCC1CC=CC1O
Rotational constants A, B, C (GHz): 3.14836, 0.92239, 0.76748
Dipole moment mu (Debye): 2.7737
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1499.7156
Zero-point vibrational energy (Hartree): 0.182454
Internal energy at 0 K (Hartree): -424.227335
Internal energy at 298.15 K (Hartree): -424.217764
Enthalpy at 298.15 K (Hartree): -424.21682
Free energy at 298.15 K (Hartree): -424.262278
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -1987.6328749731
Atomization energy at 298.15 K (kcal/mol): -2000.290986521
Atomization enthalpy at 298.15 K (kcal/mol): -2012.145886549
Atomization free energy at 298.15 K (kcal/mol): -1846.678038339