Molecule SMILES: C(C=O)n1nc(nn1)N
Rotational constants A, B, C (GHz): 4.71602, 0.92066, 0.81138
Dipole moment mu (Debye): 2.3468
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1334.1346
Zero-point vibrational energy (Hartree): 0.101127
Internal energy at 0 K (Hartree): -466.17526
Internal energy at 298.15 K (Hartree): -466.167032
Enthalpy at 298.15 K (Hartree): -466.166088
Free energy at 298.15 K (Hartree): -466.209509
Heat capacity at 298.15 K (cal/mol K): 28.621
Atomization energy at 0 K (kcal/mol): -1348.952959755
Atomization energy at 298.15 K (kcal/mol): -1356.231436646
Atomization enthalpy at 298.15 K (kcal/mol): -1363.935364639
Atomization free energy at 298.15 K (kcal/mol): -1253.076487154