Molecule SMILES: CCc1c(c(n[nH]1)O)O
Rotational constants A, B, C (GHz): 3.02091, 1.21488, 0.93216
Dipole moment mu (Debye): 1.0723
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1252.2596
Zero-point vibrational energy (Hartree): 0.135639
Internal energy at 0 K (Hartree): -455.167206
Internal energy at 298.15 K (Hartree): -455.157662
Enthalpy at 298.15 K (Hartree): -455.156717
Free energy at 298.15 K (Hartree): -455.202208
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1653.0356635381
Atomization energy at 298.15 K (kcal/mol): -1662.155251835
Atomization enthalpy at 298.15 K (kcal/mol): -1671.6375403341
Atomization free energy at 298.15 K (kcal/mol): -1538.243559641