Molecule SMILES: C1CC=C(CC=C1)CO
Rotational constants A, B, C (GHz): 3.06321, 1.11774, 0.8652
Dipole moment mu (Debye): 1.329
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1366.1679
Zero-point vibrational energy (Hartree): 0.183189
Internal energy at 0 K (Hartree): -387.092329
Internal energy at 298.15 K (Hartree): -387.083186
Enthalpy at 298.15 K (Hartree): -387.082242
Free energy at 298.15 K (Hartree): -387.126555
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -2039.5912476821
Atomization energy at 298.15 K (kcal/mol): -2052.5185605911
Atomization enthalpy at 298.15 K (kcal/mol): -2064.373460619
Atomization free energy at 298.15 K (kcal/mol): -1898.442510767