Molecule SMILES: c1c(nn[nH]1)C=O
Rotational constants A, B, C (GHz): 8.6488, 2.04719, 1.65536
Dipole moment mu (Debye): 6.6041
Isotropic polarizability alpha (Bohr^3): 51.08
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 667.2496
Zero-point vibrational energy (Hartree): 0.068221
Internal energy at 0 K (Hartree): -355.496901
Internal energy at 298.15 K (Hartree): -355.491416
Enthalpy at 298.15 K (Hartree): -355.490472
Free energy at 298.15 K (Hartree): -355.52641
Heat capacity at 298.15 K (cal/mol K): 19.066
Atomization energy at 0 K (kcal/mol): -1028.866266436
Atomization energy at 298.15 K (kcal/mol): -1034.3117895381
Atomization enthalpy at 298.15 K (kcal/mol): -1039.644988529
Atomization free energy at 298.15 K (kcal/mol): -962.256813595