Molecule SMILES: CN1CCN=C1C=O
Rotational constants A, B, C (GHz): 3.48413, 1.9073, 1.26842
Dipole moment mu (Debye): 2.8247
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 931.8041
Zero-point vibrational energy (Hartree): 0.131191
Internal energy at 0 K (Hartree): -379.938689
Internal energy at 298.15 K (Hartree): -379.930901
Enthalpy at 298.15 K (Hartree): -379.929956
Free energy at 298.15 K (Hartree): -379.971033
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1550.163093096
Atomization energy at 298.15 K (kcal/mol): -1559.496034453
Atomization enthalpy at 298.15 K (kcal/mol): -1568.385954456
Atomization free energy at 298.15 K (kcal/mol): -1443.086212354