Molecule SMILES: CC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 3.26272, 1.70454, 1.18036
Dipole moment mu (Debye): 3.8779
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1030.8494
Zero-point vibrational energy (Hartree): 0.167772
Internal energy at 0 K (Hartree): -365.122622
Internal energy at 298.15 K (Hartree): -365.114775
Enthalpy at 298.15 K (Hartree): -365.113831
Free energy at 298.15 K (Hartree): -365.154758
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1813.844257423
Atomization energy at 298.15 K (kcal/mol): -1825.8064614901
Atomization enthalpy at 298.15 K (kcal/mol): -1836.475997017
Atomization free energy at 298.15 K (kcal/mol): -1686.8885190701