Molecule SMILES: C1CC12CN(C=C2)C=O
Rotational constants A, B, C (GHz): 5.03837, 0.98221, 0.88439
Dipole moment mu (Debye): 3.9802
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1309.9717
Zero-point vibrational energy (Hartree): 0.148334
Internal energy at 0 K (Hartree): -401.970018
Internal energy at 298.15 K (Hartree): -401.96186
Enthalpy at 298.15 K (Hartree): -401.960915
Free energy at 298.15 K (Hartree): -402.004017
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1814.578442953
Atomization energy at 298.15 K (kcal/mol): -1825.457566486
Atomization enthalpy at 298.15 K (kcal/mol): -1835.53285099
Atomization free energy at 298.15 K (kcal/mol): -1693.035597234