Molecule SMILES: CC1C2C3CN(C23)C1=O
Rotational constants A, B, C (GHz): 2.62876, 1.92709, 1.46466
Dipole moment mu (Debye): 3.8951
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 943.9014
Zero-point vibrational energy (Hartree): 0.149167
Internal energy at 0 K (Hartree): -401.929168
Internal energy at 298.15 K (Hartree): -401.92191
Enthalpy at 298.15 K (Hartree): -401.920965
Free energy at 298.15 K (Hartree): -401.960754
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1788.944700303
Atomization energy at 298.15 K (kcal/mol): -1800.3885819361
Atomization enthalpy at 298.15 K (kcal/mol): -1810.46386644
Atomization free energy at 298.15 K (kcal/mol): -1665.8876753671