Molecule SMILES: CN1CC=CC1C=O
Rotational constants A, B, C (GHz): 3.20872, 1.78572, 1.23869
Dipole moment mu (Debye): 3.0306
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 974.39
Zero-point vibrational energy (Hartree): 0.141243
Internal energy at 0 K (Hartree): -363.863508
Internal energy at 298.15 K (Hartree): -363.855485
Enthalpy at 298.15 K (Hartree): -363.854541
Free energy at 298.15 K (Hartree): -363.896603
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1651.590510311
Atomization energy at 298.15 K (kcal/mol): -1661.665167306
Atomization enthalpy at 298.15 K (kcal/mol): -1671.148710823
Atomization free energy at 298.15 K (kcal/mol): -1538.607514861