Molecule SMILES: CCC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 3.91895, 0.85717, 0.73203
Dipole moment mu (Debye): 4.4188
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1580.5106
Zero-point vibrational energy (Hartree): 0.19532
Internal energy at 0 K (Hartree): -404.397074
Internal energy at 298.15 K (Hartree): -404.387548
Enthalpy at 298.15 K (Hartree): -404.386604
Free energy at 298.15 K (Hartree): -404.432277
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -2081.874686629
Atomization energy at 298.15 K (kcal/mol): -2095.449588826
Atomization enthalpy at 298.15 K (kcal/mol): -2107.897484859
Atomization free energy at 298.15 K (kcal/mol): -1934.3454382021