Molecule SMILES: CNCc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.48106, 0.79204, 0.71998
Dipole moment mu (Debye): 4.1202
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1538.9418
Zero-point vibrational energy (Hartree): 0.138293
Internal energy at 0 K (Hartree): -451.345722
Internal energy at 298.15 K (Hartree): -451.337126
Enthalpy at 298.15 K (Hartree): -451.336182
Free energy at 298.15 K (Hartree): -451.379509
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1604.180950343
Atomization energy at 298.15 K (kcal/mol): -1613.894789663
Atomization enthalpy at 298.15 K (kcal/mol): -1623.377705671
Atomization free energy at 298.15 K (kcal/mol): -1488.266232845