Molecule SMILES: CNc1nc(nn1C)O
Rotational constants A, B, C (GHz): 2.41969, 1.46372, 0.92368
Dipole moment mu (Debye): 4.3791
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1235.359
Zero-point vibrational energy (Hartree): 0.137057
Internal energy at 0 K (Hartree): -451.353414
Internal energy at 298.15 K (Hartree): -451.344197
Enthalpy at 298.15 K (Hartree): -451.343253
Free energy at 298.15 K (Hartree): -451.38766
Heat capacity at 298.15 K (cal/mol K): 32.586
Atomization energy at 0 K (kcal/mol): -1609.007749571
Atomization energy at 298.15 K (kcal/mol): -1618.331905802
Atomization enthalpy at 298.15 K (kcal/mol): -1627.81482181
Atomization free energy at 298.15 K (kcal/mol): -1493.381058704