Molecule SMILES: CC1(CN1)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 2.59702, 1.41628, 1.04255
Dipole moment mu (Debye): 5.9784
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1152.9187
Zero-point vibrational energy (Hartree): 0.134895
Internal energy at 0 K (Hartree): -455.161841
Internal energy at 298.15 K (Hartree): -455.152668
Enthalpy at 298.15 K (Hartree): -455.151724
Free energy at 298.15 K (Hartree): -455.196266
Heat capacity at 298.15 K (cal/mol K): 33.652
Atomization energy at 0 K (kcal/mol): -1649.669077753
Atomization energy at 298.15 K (kcal/mol): -1659.021471889
Atomization enthalpy at 298.15 K (kcal/mol): -1668.504387897
Atomization free energy at 298.15 K (kcal/mol): -1534.514901163