Molecule SMILES: CNc1ncn(n1)C=O
Rotational constants A, B, C (GHz): 5.40912, 0.95642, 0.81962
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 1338.8436
Zero-point vibrational energy (Hartree): 0.113926
Internal energy at 0 K (Hartree): -450.162238
Internal energy at 298.15 K (Hartree): -450.15394
Enthalpy at 298.15 K (Hartree): -450.152996
Free energy at 298.15 K (Hartree): -450.195842
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1489.385708901
Atomization energy at 298.15 K (kcal/mol): -1497.509440415
Atomization enthalpy at 298.15 K (kcal/mol): -1505.806364413
Atomization free energy at 298.15 K (kcal/mol): -1386.727119028