Molecule SMILES: CC1CCCNC(=O)O1
Rotational constants A, B, C (GHz): 2.06343, 1.70654, 0.99685
Dipole moment mu (Debye): 4.4835
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1207.8705
Zero-point vibrational energy (Hartree): 0.172796
Internal energy at 0 K (Hartree): -440.342759
Internal energy at 298.15 K (Hartree): -440.334122
Enthalpy at 298.15 K (Hartree): -440.333178
Free energy at 298.15 K (Hartree): -440.37613
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1911.4583024451
Atomization energy at 298.15 K (kcal/mol): -1923.813327146
Atomization enthalpy at 298.15 K (kcal/mol): -1935.075231169
Atomization free energy at 298.15 K (kcal/mol): -1775.89439563