Molecule SMILES: CNc1c(=O)[nH]ncn1
Rotational constants A, B, C (GHz): 2.80491, 1.56329, 1.01014
Dipole moment mu (Debye): 1.9043
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1111.1423
Zero-point vibrational energy (Hartree): 0.115357
Internal energy at 0 K (Hartree): -450.174423
Internal energy at 298.15 K (Hartree): -450.166345
Enthalpy at 298.15 K (Hartree): -450.1654
Free energy at 298.15 K (Hartree): -450.208553
Heat capacity at 298.15 K (cal/mol K): 28.705
Atomization energy at 0 K (kcal/mol): -1497.031906066
Atomization energy at 298.15 K (kcal/mol): -1505.29368956
Atomization enthalpy at 298.15 K (kcal/mol): -1513.589986049
Atomization free energy at 298.15 K (kcal/mol): -1394.703385927