Molecule SMILES: CCN1CC1(C)C(C)=O
Rotational constants A, B, C (GHz): 2.83602, 1.05348, 0.88894
Dipole moment mu (Debye): 2.8511
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1418.6504
Zero-point vibrational energy (Hartree): 0.190608
Internal energy at 0 K (Hartree): -404.349398
Internal energy at 298.15 K (Hartree): -404.338601
Enthalpy at 298.15 K (Hartree): -404.337657
Free energy at 298.15 K (Hartree): -404.385937
Heat capacity at 298.15 K (cal/mol K): 38.723
Atomization energy at 0 K (kcal/mol): -2051.957567545
Atomization energy at 298.15 K (kcal/mol): -2064.734905803
Atomization enthalpy at 298.15 K (kcal/mol): -2077.182801836
Atomization free energy at 298.15 K (kcal/mol): -1905.266671142