Molecule SMILES: CC1N(C(C)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.12723, 1.39045, 1.11638
Dipole moment mu (Debye): 3.4236
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1253.3971
Zero-point vibrational energy (Hartree): 0.190615
Internal energy at 0 K (Hartree): -404.371741
Internal energy at 298.15 K (Hartree): -404.360863
Enthalpy at 298.15 K (Hartree): -404.359919
Free energy at 298.15 K (Hartree): -404.40738
Heat capacity at 298.15 K (cal/mol K): 39.312
Atomization energy at 0 K (kcal/mol): -2065.978001132
Atomization energy at 298.15 K (kcal/mol): -2078.704511161
Atomization enthalpy at 298.15 K (kcal/mol): -2091.152407194
Atomization free energy at 298.15 K (kcal/mol): -1918.722346629