Molecule SMILES: CCc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 4.88091, 1.33224, 1.12173
Dipole moment mu (Debye): 2.5983
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1062.0963
Zero-point vibrational energy (Hartree): 0.131327
Internal energy at 0 K (Hartree): -379.964251
Internal energy at 298.15 K (Hartree): -379.956206
Enthalpy at 298.15 K (Hartree): -379.955261
Free energy at 298.15 K (Hartree): -379.99732
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1566.203478154
Atomization energy at 298.15 K (kcal/mol): -1575.3751496981
Atomization enthalpy at 298.15 K (kcal/mol): -1584.265069701
Atomization free energy at 298.15 K (kcal/mol): -1459.581541437