Molecule SMILES: CCC1CC1(C)NC=O
Rotational constants A, B, C (GHz): 3.88048, 0.82374, 0.78816
Dipole moment mu (Debye): 3.6205
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1564.5924
Zero-point vibrational energy (Hartree): 0.192463
Internal energy at 0 K (Hartree): -404.371092
Internal energy at 298.15 K (Hartree): -404.360659
Enthalpy at 298.15 K (Hartree): -404.359715
Free energy at 298.15 K (Hartree): -404.406875
Heat capacity at 298.15 K (cal/mol K): 37.98
Atomization energy at 0 K (kcal/mol): -2065.570747791
Atomization energy at 298.15 K (kcal/mol): -2078.5764993251
Atomization enthalpy at 298.15 K (kcal/mol): -2091.024395358
Atomization free energy at 298.15 K (kcal/mol): -1918.4054545841