Molecule SMILES: CC1OCC(O)CC=C1
Rotational constants A, B, C (GHz): 2.71831, 1.26456, 0.97097
Dipole moment mu (Debye): 0.5322
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1271.3874
Zero-point vibrational energy (Hartree): 0.182852
Internal energy at 0 K (Hartree): -424.223664
Internal energy at 298.15 K (Hartree): -424.214592
Enthalpy at 298.15 K (Hartree): -424.213648
Free energy at 298.15 K (Hartree): -424.257357
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1985.329289434
Atomization energy at 298.15 K (kcal/mol): -1998.3005279731
Atomization enthalpy at 298.15 K (kcal/mol): -2010.155428001
Atomization free energy at 298.15 K (kcal/mol): -1843.59006655