Molecule SMILES: CC1CCC(=O)N1C
Rotational constants A, B, C (GHz): 2.77755, 2.0982, 1.38128
Dipole moment mu (Debye): 3.7304
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 950.4896
Zero-point vibrational energy (Hartree): 0.166488
Internal energy at 0 K (Hartree): -365.122252
Internal energy at 298.15 K (Hartree): -365.113926
Enthalpy at 298.15 K (Hartree): -365.112981
Free energy at 298.15 K (Hartree): -365.154927
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1813.6120790931
Atomization energy at 298.15 K (kcal/mol): -1825.2737063491
Atomization enthalpy at 298.15 K (kcal/mol): -1835.942614367
Atomization free energy at 298.15 K (kcal/mol): -1686.994568091