Molecule SMILES: Cn1cnc(c1N)O
Rotational constants A, B, C (GHz): 3.46144, 2.04827, 1.3061
Dipole moment mu (Debye): 2.1294
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.1891
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 894.5503
Zero-point vibrational energy (Hartree): 0.120189
Internal energy at 0 K (Hartree): -396.012252
Internal energy at 298.15 K (Hartree): -396.004104
Enthalpy at 298.15 K (Hartree): -396.00316
Free energy at 298.15 K (Hartree): -396.045141
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1447.720366319
Atomization energy at 298.15 K (kcal/mol): -1455.938224183
Atomization enthalpy at 298.15 K (kcal/mol): -1464.23577569
Atomization free energy at 298.15 K (kcal/mol): -1347.362851949