Molecule SMILES: CCc1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 2.89531, 1.24706, 0.93162
Dipole moment mu (Debye): 1.2027
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1259.6503
Zero-point vibrational energy (Hartree): 0.146919
Internal energy at 0 K (Hartree): -439.11539
Internal energy at 298.15 K (Hartree): -439.105841
Enthalpy at 298.15 K (Hartree): -439.104897
Free energy at 298.15 K (Hartree): -439.149436
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1769.124828538
Atomization energy at 298.15 K (kcal/mol): -1779.1304595431
Atomization enthalpy at 298.15 K (kcal/mol): -1789.206371556
Atomization free energy at 298.15 K (kcal/mol): -1647.35545207