Molecule SMILES: c1c(nc([nH]1)CCO)O
Rotational constants A, B, C (GHz): 4.49594, 0.79801, 0.71389
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1534.412
Zero-point vibrational energy (Hartree): 0.1369
Internal energy at 0 K (Hartree): -455.181455
Internal energy at 298.15 K (Hartree): -455.172549
Enthalpy at 298.15 K (Hartree): -455.171605
Free energy at 298.15 K (Hartree): -455.216154
Heat capacity at 298.15 K (cal/mol K): 32.48
Atomization energy at 0 K (kcal/mol): -1661.9770392791
Atomization energy at 298.15 K (kcal/mol): -1671.496978318
Atomization enthalpy at 298.15 K (kcal/mol): -1680.979894326
Atomization free energy at 298.15 K (kcal/mol): -1546.994800155