Molecule SMILES: C(CO)Nc1nnon1
Rotational constants A, B, C (GHz): 5.85162, 0.78279, 0.70659
Dipole moment mu (Debye): 5.2959
Isotropic polarizability alpha (Bohr^3): 64.89
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1501.1831
Zero-point vibrational energy (Hartree): 0.112398
Internal energy at 0 K (Hartree): -487.197341
Internal energy at 298.15 K (Hartree): -487.18897
Enthalpy at 298.15 K (Hartree): -487.188026
Free energy at 298.15 K (Hartree): -487.231532
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1374.737304565
Atomization energy at 298.15 K (kcal/mol): -1382.814600413
Atomization enthalpy at 298.15 K (kcal/mol): -1391.111524411
Atomization free energy at 298.15 K (kcal/mol): -1272.1910388031