Molecule SMILES: CC(COC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.98136, 0.75836, 0.6789
Dipole moment mu (Debye): 5.5392
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1601.666
Zero-point vibrational energy (Hartree): 0.134714
Internal energy at 0 K (Hartree): -455.208097
Internal energy at 298.15 K (Hartree): -455.19804
Enthalpy at 298.15 K (Hartree): -455.197096
Free energy at 298.15 K (Hartree): -455.245206
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1678.6951340571
Atomization energy at 298.15 K (kcal/mol): -1687.4928102371
Atomization enthalpy at 298.15 K (kcal/mol): -1696.975726245
Atomization free energy at 298.15 K (kcal/mol): -1565.225191623