Molecule SMILES: CN1C2CC=C(C=O)C12
Rotational constants A, B, C (GHz): 2.78039, 1.38085, 1.16317
Dipole moment mu (Debye): 3.9155
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1112.4134
Zero-point vibrational energy (Hartree): 0.147491
Internal energy at 0 K (Hartree): -401.939343
Internal energy at 298.15 K (Hartree): -401.931215
Enthalpy at 298.15 K (Hartree): -401.930271
Free energy at 298.15 K (Hartree): -401.972084
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1795.329604378
Atomization energy at 298.15 K (kcal/mol): -1806.2275531811
Atomization enthalpy at 298.15 K (kcal/mol): -1816.303465194
Atomization free energy at 298.15 K (kcal/mol): -1672.997352337