Molecule SMILES: Cn1c(ncn1)NC=O
Rotational constants A, B, C (GHz): 3.2165, 1.44468, 1.07809
Dipole moment mu (Debye): 2.8757
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1069.0567
Zero-point vibrational energy (Hartree): 0.114773
Internal energy at 0 K (Hartree): -450.17519
Internal energy at 298.15 K (Hartree): -450.167095
Enthalpy at 298.15 K (Hartree): -450.166151
Free energy at 298.15 K (Hartree): -450.208652
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1497.513205469
Atomization energy at 298.15 K (kcal/mol): -1505.76432131
Atomization enthalpy at 298.15 K (kcal/mol): -1514.061245308
Atomization free energy at 298.15 K (kcal/mol): -1394.765509318