Molecule SMILES: CC1C=C(C)C(O)C1C
Rotational constants A, B, C (GHz): 2.24944, 1.43208, 1.0805
Dipole moment mu (Debye): 1.4758
Isotropic polarizability alpha (Bohr^3): 87.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1258.0093
Zero-point vibrational energy (Hartree): 0.204896
Internal energy at 0 K (Hartree): -388.315626
Internal energy at 298.15 K (Hartree): -388.305534
Enthalpy at 298.15 K (Hartree): -388.304589
Free energy at 298.15 K (Hartree): -388.349966
Heat capacity at 298.15 K (cal/mol K): 38.408
Atomization energy at 0 K (kcal/mol): -2179.3695049411
Atomization energy at 298.15 K (kcal/mol): -2193.4784172971
Atomization enthalpy at 298.15 K (kcal/mol): -2206.518681826
Atomization free energy at 298.15 K (kcal/mol): -2024.9213422801