Molecule SMILES: NC(=O)CC1CN=CO1
Rotational constants A, B, C (GHz): 4.26698, 0.9837, 0.83689
Dipole moment mu (Debye): 2.4277
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1317.4502
Zero-point vibrational energy (Hartree): 0.137219
Internal energy at 0 K (Hartree): -455.19493
Internal energy at 298.15 K (Hartree): -455.186369
Enthalpy at 298.15 K (Hartree): -455.185425
Free energy at 298.15 K (Hartree): -455.229697
Heat capacity at 298.15 K (cal/mol K): 30.782
Atomization energy at 0 K (kcal/mol): -1670.432723054
Atomization energy at 298.15 K (kcal/mol): -1680.1691526981
Atomization enthalpy at 298.15 K (kcal/mol): -1689.652068706
Atomization free energy at 298.15 K (kcal/mol): -1555.493154542