Molecule SMILES: CN1C2C3C2C1(C)C3=O
Rotational constants A, B, C (GHz): 2.15492, 1.89198, 1.65898
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 955.5702
Zero-point vibrational energy (Hartree): 0.146307
Internal energy at 0 K (Hartree): -401.903355
Internal energy at 298.15 K (Hartree): -401.895153
Enthalpy at 298.15 K (Hartree): -401.894208
Free energy at 298.15 K (Hartree): -401.935681
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1772.746810486
Atomization energy at 298.15 K (kcal/mol): -1783.5983236231
Atomization enthalpy at 298.15 K (kcal/mol): -1793.673608127
Atomization free energy at 298.15 K (kcal/mol): -1650.15414221