Molecule SMILES: CNc1coc(c1N)O
Rotational constants A, B, C (GHz): 3.18207, 1.21374, 0.89057
Dipole moment mu (Debye): 0.4524
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.1736
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1268.3911
Zero-point vibrational energy (Hartree): 0.135753
Internal energy at 0 K (Hartree): -455.150371
Internal energy at 298.15 K (Hartree): -455.140845
Enthalpy at 298.15 K (Hartree): -455.1399
Free energy at 298.15 K (Hartree): -455.184511
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -1642.4715495231
Atomization energy at 298.15 K (kcal/mol): -1651.602432982
Atomization enthalpy at 298.15 K (kcal/mol): -1661.084721481
Atomization free energy at 298.15 K (kcal/mol): -1527.138532868