Molecule SMILES: CC1C=C(C)CC1CO
Rotational constants A, B, C (GHz): 1.95153, 1.36909, 0.91077
Dipole moment mu (Debye): 1.1233
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1383.6911
Zero-point vibrational energy (Hartree): 0.205331
Internal energy at 0 K (Hartree): -388.308746
Internal energy at 298.15 K (Hartree): -388.298802
Enthalpy at 298.15 K (Hartree): -388.297858
Free energy at 298.15 K (Hartree): -388.34327
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -2175.052243021
Atomization energy at 298.15 K (kcal/mol): -2189.2540267091
Atomization enthalpy at 298.15 K (kcal/mol): -2202.294918747
Atomization free energy at 298.15 K (kcal/mol): -2020.7195420161