Molecule SMILES: CC1(CC=C(C1)CO)C
Rotational constants A, B, C (GHz): 3.51683, 0.91743, 0.87544
Dipole moment mu (Debye): 1.4775
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1469.325
Zero-point vibrational energy (Hartree): 0.204513
Internal energy at 0 K (Hartree): -388.309558
Internal energy at 298.15 K (Hartree): -388.299543
Enthalpy at 298.15 K (Hartree): -388.298598
Free energy at 298.15 K (Hartree): -388.344243
Heat capacity at 298.15 K (cal/mol K): 38.025
Atomization energy at 0 K (kcal/mol): -2175.561780329
Atomization energy at 298.15 K (kcal/mol): -2189.7190108781
Atomization enthalpy at 298.15 K (kcal/mol): -2202.759275407
Atomization free energy at 298.15 K (kcal/mol): -2021.3301082731