Molecule SMILES: CCC1CC2(CO)NC12
Rotational constants A, B, C (GHz): 4.09991, 0.85965, 0.801
Dipole moment mu (Debye): 2.9004
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1530.5161
Zero-point vibrational energy (Hartree): 0.193563
Internal energy at 0 K (Hartree): -404.301656
Internal energy at 298.15 K (Hartree): -404.291927
Enthalpy at 298.15 K (Hartree): -404.290983
Free energy at 298.15 K (Hartree): -404.336484
Heat capacity at 298.15 K (cal/mol K): 36.245
Atomization energy at 0 K (kcal/mol): -2021.999032867
Atomization energy at 298.15 K (kcal/mol): -2035.4465507371
Atomization enthalpy at 298.15 K (kcal/mol): -2047.89444677
Atomization free energy at 298.15 K (kcal/mol): -1874.2344685651