Molecule SMILES: CCc1c(c([nH]n1)O)O
Rotational constants A, B, C (GHz): 2.9372, 1.26739, 0.94614
Dipole moment mu (Debye): 2.1835
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1229.6446
Zero-point vibrational energy (Hartree): 0.135841
Internal energy at 0 K (Hartree): -455.160856
Internal energy at 298.15 K (Hartree): -455.151627
Enthalpy at 298.15 K (Hartree): -455.150683
Free energy at 298.15 K (Hartree): -455.194818
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1649.050981388
Atomization energy at 298.15 K (kcal/mol): -1658.3682350201
Atomization enthalpy at 298.15 K (kcal/mol): -1667.851151028
Atomization free energy at 298.15 K (kcal/mol): -1533.606268131