Molecule SMILES: CN1C(C(C)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.24941, 1.26517, 1.11803
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1277.2363
Zero-point vibrational energy (Hartree): 0.190471
Internal energy at 0 K (Hartree): -404.349396
Internal energy at 298.15 K (Hartree): -404.338673
Enthalpy at 298.15 K (Hartree): -404.337729
Free energy at 298.15 K (Hartree): -404.384609
Heat capacity at 298.15 K (cal/mol K): 39.323
Atomization energy at 0 K (kcal/mol): -2051.956312527
Atomization energy at 298.15 K (kcal/mol): -2064.780086451
Atomization enthalpy at 298.15 K (kcal/mol): -2077.227982484
Atomization free energy at 298.15 K (kcal/mol): -1904.43333919