Molecule SMILES: CCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.78365, 1.64112, 1.10474
Dipole moment mu (Debye): 4.1832
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1099.4557
Zero-point vibrational energy (Hartree): 0.16542
Internal energy at 0 K (Hartree): -365.081372
Internal energy at 298.15 K (Hartree): -365.072746
Enthalpy at 298.15 K (Hartree): -365.071802
Free energy at 298.15 K (Hartree): -365.115144
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1787.959511173
Atomization energy at 298.15 K (kcal/mol): -1799.4328857291
Atomization enthalpy at 298.15 K (kcal/mol): -1810.102421256
Atomization free energy at 298.15 K (kcal/mol): -1662.0303775441