Molecule SMILES: CN1C2C3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 3.1014, 1.52705, 1.23825
Dipole moment mu (Debye): 3.3092
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1051.2728
Zero-point vibrational energy (Hartree): 0.148265
Internal energy at 0 K (Hartree): -401.850364
Internal energy at 298.15 K (Hartree): -401.842726
Enthalpy at 298.15 K (Hartree): -401.841781
Free energy at 298.15 K (Hartree): -401.882498
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1739.4944810671
Atomization energy at 298.15 K (kcal/mol): -1750.6999092801
Atomization enthalpy at 298.15 K (kcal/mol): -1760.775193784
Atomization free energy at 298.15 K (kcal/mol): -1616.781331063