Molecule SMILES: CC(C)(OC=N)C(N)=O
Rotational constants A, B, C (GHz): 2.74365, 1.12217, 0.96433
Dipole moment mu (Debye): 1.7474
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1284.1922
Zero-point vibrational energy (Hartree): 0.156589
Internal energy at 0 K (Hartree): -456.384806
Internal energy at 298.15 K (Hartree): -456.374372
Enthalpy at 298.15 K (Hartree): -456.373427
Free energy at 298.15 K (Hartree): -456.420518
Heat capacity at 298.15 K (cal/mol K): 37.585
Atomization energy at 0 K (kcal/mol): -1789.2390020241
Atomization energy at 298.15 K (kcal/mol): -1799.5772127991
Atomization enthalpy at 298.15 K (kcal/mol): -1810.245493308
Atomization free energy at 298.15 K (kcal/mol): -1661.5214677451