Molecule SMILES: CC1CC(=O)C=C(N)C1
Rotational constants A, B, C (GHz): 1.78763, 1.68284, 0.89744
Dipole moment mu (Debye): 5.6117
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1301.1346
Zero-point vibrational energy (Hartree): 0.171952
Internal energy at 0 K (Hartree): -403.20746
Internal energy at 298.15 K (Hartree): -403.198558
Enthalpy at 298.15 K (Hartree): -403.197614
Free energy at 298.15 K (Hartree): -403.240686
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1963.2328150171
Atomization energy at 298.15 K (kcal/mol): -1975.422177342
Atomization enthalpy at 298.15 K (kcal/mol): -1986.684081365
Atomization free energy at 298.15 K (kcal/mol): -1827.833943069