Molecule SMILES: CCC1(C)CCNC1=O
Rotational constants A, B, C (GHz): 2.16111, 1.47302, 1.27633
Dipole moment mu (Debye): 3.5022
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1163.2781
Zero-point vibrational energy (Hartree): 0.195009
Internal energy at 0 K (Hartree): -404.410431
Internal energy at 298.15 K (Hartree): -404.400869
Enthalpy at 298.15 K (Hartree): -404.399924
Free energy at 298.15 K (Hartree): -404.444385
Heat capacity at 298.15 K (cal/mol K): 36.21
Atomization energy at 0 K (kcal/mol): -2090.2563243421
Atomization energy at 298.15 K (kcal/mol): -2103.8086362151
Atomization enthalpy at 298.15 K (kcal/mol): -2116.255904739
Atomization free energy at 298.15 K (kcal/mol): -1941.9433171741