Molecule SMILES: C(c1c(onn1)N)O
Rotational constants A, B, C (GHz): 3.55333, 1.91272, 1.30553
Dipole moment mu (Debye): 3.7915
Isotropic polarizability alpha (Bohr^3): 57.71
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 868.0054
Zero-point vibrational energy (Hartree): 0.09538
Internal energy at 0 K (Hartree): -431.894337
Internal energy at 298.15 K (Hartree): -431.886896
Enthalpy at 298.15 K (Hartree): -431.885952
Free energy at 298.15 K (Hartree): -431.926004
Heat capacity at 298.15 K (cal/mol K): 27.165
Atomization energy at 0 K (kcal/mol): -1237.394409735
Atomization energy at 298.15 K (kcal/mol): -1244.278183465
Atomization enthalpy at 298.15 K (kcal/mol): -1251.389742962
Atomization free energy at 298.15 K (kcal/mol): -1149.385017467