Molecule SMILES: CC1(CCN(C1)C=O)C
Rotational constants A, B, C (GHz): 3.463, 1.01762, 0.97023
Dipole moment mu (Debye): 4.2764
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1336.3535
Zero-point vibrational energy (Hartree): 0.194554
Internal energy at 0 K (Hartree): -404.398702
Internal energy at 298.15 K (Hartree): -404.389234
Enthalpy at 298.15 K (Hartree): -404.38829
Free energy at 298.15 K (Hartree): -404.43298
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -2082.8962712811
Atomization energy at 298.15 K (kcal/mol): -2096.507569
Atomization enthalpy at 298.15 K (kcal/mol): -2108.955465033
Atomization free energy at 298.15 K (kcal/mol): -1934.7865770291