Molecule SMILES: Cn1cnc(c1O)N
Rotational constants A, B, C (GHz): 3.53309, 2.04377, 1.31444
Dipole moment mu (Debye): 1.7885
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 894.3026
Zero-point vibrational energy (Hartree): 0.120312
Internal energy at 0 K (Hartree): -396.009657
Internal energy at 298.15 K (Hartree): -396.001617
Enthalpy at 298.15 K (Hartree): -396.000673
Free energy at 298.15 K (Hartree): -396.042375
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1446.091980464
Atomization energy at 298.15 K (kcal/mol): -1454.3776093
Atomization enthalpy at 298.15 K (kcal/mol): -1462.675160807
Atomization free energy at 298.15 K (kcal/mol): -1345.627162055