Molecule SMILES: C(c1c(non1)N)O
Rotational constants A, B, C (GHz): 3.54498, 1.91772, 1.31543
Dipole moment mu (Debye): 3.627
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 865.3387
Zero-point vibrational energy (Hartree): 0.096463
Internal energy at 0 K (Hartree): -431.873263
Internal energy at 298.15 K (Hartree): -431.866169
Enthalpy at 298.15 K (Hartree): -431.865225
Free energy at 298.15 K (Hartree): -431.904649
Heat capacity at 298.15 K (cal/mol K): 26.181
Atomization energy at 0 K (kcal/mol): -1224.170285069
Atomization energy at 298.15 K (kcal/mol): -1231.271804422
Atomization enthalpy at 298.15 K (kcal/mol): -1238.383363919
Atomization free energy at 298.15 K (kcal/mol): -1135.984562772