Molecule SMILES: CCC1CCCNC1=O
Rotational constants A, B, C (GHz): 2.39741, 1.31476, 0.89725
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1349.4
Zero-point vibrational energy (Hartree): 0.196432
Internal energy at 0 K (Hartree): -404.409568
Internal energy at 298.15 K (Hartree): -404.400387
Enthalpy at 298.15 K (Hartree): -404.399443
Free energy at 298.15 K (Hartree): -404.443903
Heat capacity at 298.15 K (cal/mol K): 34.642
Atomization energy at 0 K (kcal/mol): -2089.714784075
Atomization energy at 298.15 K (kcal/mol): -2103.5061768771
Atomization enthalpy at 298.15 K (kcal/mol): -2115.95407291
Atomization free energy at 298.15 K (kcal/mol): -1941.6408578361