Molecule SMILES: CNc1[nH]c(cn1)O
Rotational constants A, B, C (GHz): 4.9549, 1.41167, 1.1337
Dipole moment mu (Debye): 2.3087
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1017.4576
Zero-point vibrational energy (Hartree): 0.120106
Internal energy at 0 K (Hartree): -396.004589
Internal energy at 298.15 K (Hartree): -395.996546
Enthalpy at 298.15 K (Hartree): -395.995602
Free energy at 298.15 K (Hartree): -396.037461
Heat capacity at 298.15 K (cal/mol K): 28.826
Atomization energy at 0 K (kcal/mol): -1442.911764852
Atomization energy at 298.15 K (kcal/mol): -1451.1955111611
Atomization enthalpy at 298.15 K (kcal/mol): -1459.493062668
Atomization free energy at 298.15 K (kcal/mol): -1342.543582829