Molecule SMILES: CC1=C(CCC1)CO
Rotational constants A, B, C (GHz): 3.12415, 1.66641, 1.12951
Dipole moment mu (Debye): 1.4342
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1085.2953
Zero-point vibrational energy (Hartree): 0.176888
Internal energy at 0 K (Hartree): -349.022126
Internal energy at 298.15 K (Hartree): -349.013181
Enthalpy at 298.15 K (Hartree): -349.012236
Free energy at 298.15 K (Hartree): -349.056014
Heat capacity at 298.15 K (cal/mol K): 32.406
Atomization energy at 0 K (kcal/mol): -1899.3862843031
Atomization energy at 298.15 K (kcal/mol): -1911.548663741
Atomization enthalpy at 298.15 K (kcal/mol): -1922.810567764
Atomization free energy at 298.15 K (kcal/mol): -1767.152567751