Molecule SMILES: CC1=C(CCCC1)CO
Rotational constants A, B, C (GHz): 2.12905, 1.34902, 0.91083
Dipole moment mu (Debye): 1.7638
Isotropic polarizability alpha (Bohr^3): 89.25
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1365.3048
Zero-point vibrational energy (Hartree): 0.206632
Internal energy at 0 K (Hartree): -388.314509
Internal energy at 298.15 K (Hartree): -388.3048
Enthalpy at 298.15 K (Hartree): -388.303855
Free energy at 298.15 K (Hartree): -388.349271
Heat capacity at 298.15 K (cal/mol K): 36.63
Atomization energy at 0 K (kcal/mol): -2178.668577388
Atomization energy at 298.15 K (kcal/mol): -2193.0178256911
Atomization enthalpy at 298.15 K (kcal/mol): -2206.05809022
Atomization free energy at 298.15 K (kcal/mol): -2024.485223525