Molecule SMILES: c1c(cn(n1)CCO)O
Rotational constants A, B, C (GHz): 5.21072, 0.77649, 0.72104
Dipole moment mu (Debye): 0.7222
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1530.1863
Zero-point vibrational energy (Hartree): 0.136536
Internal energy at 0 K (Hartree): -455.146109
Internal energy at 298.15 K (Hartree): -455.13715
Enthalpy at 298.15 K (Hartree): -455.136206
Free energy at 298.15 K (Hartree): -455.180756
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1639.7971061651
Atomization energy at 298.15 K (kcal/mol): -1649.283787227
Atomization enthalpy at 298.15 K (kcal/mol): -1658.766703235
Atomization free energy at 298.15 K (kcal/mol): -1524.782236573