Molecule SMILES: CC1(CCCN1C=O)C
Rotational constants A, B, C (GHz): 2.16863, 1.49832, 1.1224
Dipole moment mu (Debye): 4.2701
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1200.3503
Zero-point vibrational energy (Hartree): 0.194543
Internal energy at 0 K (Hartree): -404.400302
Internal energy at 298.15 K (Hartree): -404.390929
Enthalpy at 298.15 K (Hartree): -404.389985
Free energy at 298.15 K (Hartree): -404.434208
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -2083.9002856811
Atomization energy at 298.15 K (kcal/mol): -2097.5711967551
Atomization enthalpy at 298.15 K (kcal/mol): -2110.019092788
Atomization free energy at 298.15 K (kcal/mol): -1935.5571580811