Molecule SMILES: CN1C2C3C1CC23C=O
Rotational constants A, B, C (GHz): 3.39658, 1.25666, 1.20816
Dipole moment mu (Debye): 2.8894
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1099.0407
Zero-point vibrational energy (Hartree): 0.147224
Internal energy at 0 K (Hartree): -401.887636
Internal energy at 298.15 K (Hartree): -401.879774
Enthalpy at 298.15 K (Hartree): -401.87883
Free energy at 298.15 K (Hartree): -401.920009
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1762.882996515
Atomization energy at 298.15 K (kcal/mol): -1773.9478627121
Atomization enthalpy at 298.15 K (kcal/mol): -1784.023774725
Atomization free energy at 298.15 K (kcal/mol): -1640.319821162