Molecule SMILES: CN1C2C3C(C=O)C2C13
Rotational constants A, B, C (GHz): 5.8236, 0.95733, 0.93742
Dipole moment mu (Debye): 2.6236
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1275.2417
Zero-point vibrational energy (Hartree): 0.146659
Internal energy at 0 K (Hartree): -401.850272
Internal energy at 298.15 K (Hartree): -401.842486
Enthalpy at 298.15 K (Hartree): -401.841542
Free energy at 298.15 K (Hartree): -401.882729
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1739.4367502391
Atomization energy at 298.15 K (kcal/mol): -1750.5493071201
Atomization enthalpy at 298.15 K (kcal/mol): -1760.625219133
Atomization free energy at 298.15 K (kcal/mol): -1616.926285642