Molecule SMILES: CC1N2C3C2C1(C)C3=O
Rotational constants A, B, C (GHz): 2.11035, 1.83303, 1.65047
Dipole moment mu (Debye): 2.3761
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 970.63
Zero-point vibrational energy (Hartree): 0.14647
Internal energy at 0 K (Hartree): -401.909843
Internal energy at 298.15 K (Hartree): -401.901588
Enthalpy at 298.15 K (Hartree): -401.900644
Free energy at 298.15 K (Hartree): -401.942313
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1776.8180888781
Atomization energy at 298.15 K (kcal/mol): -1787.6363440381
Atomization enthalpy at 298.15 K (kcal/mol): -1797.712256051
Atomization free energy at 298.15 K (kcal/mol): -1654.315781898