Molecule SMILES: C(c1nnn(n1)C=O)N
Rotational constants A, B, C (GHz): 4.90149, 0.97691, 0.82117
Dipole moment mu (Debye): 4.167
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1312.6846
Zero-point vibrational energy (Hartree): 0.101527
Internal energy at 0 K (Hartree): -466.168805
Internal energy at 298.15 K (Hartree): -466.160653
Enthalpy at 298.15 K (Hartree): -466.159709
Free energy at 298.15 K (Hartree): -466.20253
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1344.90238916
Atomization energy at 298.15 K (kcal/mol): -1352.228556735
Atomization enthalpy at 298.15 K (kcal/mol): -1359.932484728
Atomization free energy at 298.15 K (kcal/mol): -1248.697101843