Molecule SMILES: CCOc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 6.23123, 0.81326, 0.72589
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1529.3411
Zero-point vibrational energy (Hartree): 0.13583
Internal energy at 0 K (Hartree): -455.177358
Internal energy at 298.15 K (Hartree): -455.168234
Enthalpy at 298.15 K (Hartree): -455.16729
Free energy at 298.15 K (Hartree): -455.211755
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1659.4061349061
Atomization energy at 298.15 K (kcal/mol): -1668.789276983
Atomization enthalpy at 298.15 K (kcal/mol): -1678.272192991
Atomization free energy at 298.15 K (kcal/mol): -1544.234388064