Molecule SMILES: CC(C=O)C1=NON=N1
Rotational constants A, B, C (GHz): 3.42561, 1.09502, 0.94824
Dipole moment mu (Debye): 2.3581
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1200.1514
Zero-point vibrational energy (Hartree): 0.098543
Internal energy at 0 K (Hartree): -469.95655
Internal energy at 298.15 K (Hartree): -469.948189
Enthalpy at 298.15 K (Hartree): -469.947245
Free energy at 298.15 K (Hartree): -469.991978
Heat capacity at 298.15 K (cal/mol K): 28.352
Atomization energy at 0 K (kcal/mol): -1372.585576204
Atomization energy at 298.15 K (kcal/mol): -1379.781221907
Atomization enthalpy at 298.15 K (kcal/mol): -1387.4851499
Atomization free energy at 298.15 K (kcal/mol): -1277.8091268801