Molecule SMILES: CCC1CCNC1=O
Rotational constants A, B, C (GHz): 3.40919, 1.67554, 1.19247
Dipole moment mu (Debye): 3.6231
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1036.2802
Zero-point vibrational energy (Hartree): 0.167307
Internal energy at 0 K (Hartree): -365.121778
Internal energy at 298.15 K (Hartree): -365.11365
Enthalpy at 298.15 K (Hartree): -365.112706
Free energy at 298.15 K (Hartree): -365.154424
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1813.3146398271
Atomization energy at 298.15 K (kcal/mol): -1825.1005138651
Atomization enthalpy at 298.15 K (kcal/mol): -1835.770049392
Atomization free energy at 298.15 K (kcal/mol): -1686.6789310641