Molecule SMILES: CC1NC1C1CCC1=O
Rotational constants A, B, C (GHz): 2.65039, 1.36697, 1.07783
Dipole moment mu (Debye): 3.4814
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1193.4358
Zero-point vibrational energy (Hartree): 0.17046
Internal energy at 0 K (Hartree): -403.13181
Internal energy at 298.15 K (Hartree): -403.122846
Enthalpy at 298.15 K (Hartree): -403.121901
Free energy at 298.15 K (Hartree): -403.165967
Heat capacity at 298.15 K (cal/mol K): 33.483
Atomization energy at 0 K (kcal/mol): -1915.761759167
Atomization energy at 298.15 K (kcal/mol): -1927.912215934
Atomization enthalpy at 298.15 K (kcal/mol): -1939.173492448
Atomization free energy at 298.15 K (kcal/mol): -1780.9470980981