Molecule SMILES: CC1CCCCNC1=O
Rotational constants A, B, C (GHz): 2.11697, 1.54265, 1.15233
Dipole moment mu (Debye): 3.7238
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1183.1709
Zero-point vibrational energy (Hartree): 0.197045
Internal energy at 0 K (Hartree): -404.401863
Internal energy at 298.15 K (Hartree): -404.392942
Enthalpy at 298.15 K (Hartree): -404.391998
Free energy at 298.15 K (Hartree): -404.435294
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -2084.8798272301
Atomization energy at 298.15 K (kcal/mol): -2098.8343723721
Atomization enthalpy at 298.15 K (kcal/mol): -2111.282268405
Atomization free energy at 298.15 K (kcal/mol): -1936.2386328551