Molecule SMILES: CN1CC=CCC1=O
Rotational constants A, B, C (GHz): 3.13436, 2.18951, 1.32041
Dipole moment mu (Debye): 3.4385
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 915.7388
Zero-point vibrational energy (Hartree): 0.143464
Internal energy at 0 K (Hartree): -363.909876
Internal energy at 298.15 K (Hartree): -363.902167
Enthalpy at 298.15 K (Hartree): -363.901222
Free energy at 298.15 K (Hartree): -363.942221
Heat capacity at 298.15 K (cal/mol K): 28.062
Atomization energy at 0 K (kcal/mol): -1680.686847623
Atomization energy at 298.15 K (kcal/mol): -1690.9585424441
Atomization enthalpy at 298.15 K (kcal/mol): -1700.441458452
Atomization free energy at 298.15 K (kcal/mol): -1567.233220423