Molecule SMILES: CC1C=C(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.24375, 1.43625, 1.08349
Dipole moment mu (Debye): 1.1187
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1250.9191
Zero-point vibrational energy (Hartree): 0.204716
Internal energy at 0 K (Hartree): -388.313726
Internal energy at 298.15 K (Hartree): -388.303558
Enthalpy at 298.15 K (Hartree): -388.302614
Free energy at 298.15 K (Hartree): -388.348125
Heat capacity at 298.15 K (cal/mol K): 38.533
Atomization energy at 0 K (kcal/mol): -2178.177237841
Atomization energy at 298.15 K (kcal/mol): -2192.2384595131
Atomization enthalpy at 298.15 K (kcal/mol): -2205.279351551
Atomization free energy at 298.15 K (kcal/mol): -2023.7660982111