Molecule SMILES: c1c(noc1N)C=O
Rotational constants A, B, C (GHz): 7.75241, 1.26819, 1.09083
Dipole moment mu (Debye): 6.371
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 988.7487
Zero-point vibrational energy (Hartree): 0.0837
Internal energy at 0 K (Hartree): -414.656944
Internal energy at 298.15 K (Hartree): -414.649902
Enthalpy at 298.15 K (Hartree): -414.648958
Free energy at 298.15 K (Hartree): -414.688346
Heat capacity at 298.15 K (cal/mol K): 25.263
Atomization energy at 0 K (kcal/mol): -1237.3749569561
Atomization energy at 298.15 K (kcal/mol): -1243.621181542
Atomization enthalpy at 298.15 K (kcal/mol): -1250.139745034
Atomization free energy at 298.15 K (kcal/mol): -1156.192862608