Molecule SMILES: CCC(C=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.11518, 1.25278, 0.95309
Dipole moment mu (Debye): 1.3828
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1351.375
Zero-point vibrational energy (Hartree): 0.191689
Internal energy at 0 K (Hartree): -404.334227
Internal energy at 298.15 K (Hartree): -404.323759
Enthalpy at 298.15 K (Hartree): -404.322815
Free energy at 298.15 K (Hartree): -404.37028
Heat capacity at 298.15 K (cal/mol K): 37.85
Atomization energy at 0 K (kcal/mol): -2042.4376285061
Atomization energy at 298.15 K (kcal/mol): -2055.421417225
Atomization enthalpy at 298.15 K (kcal/mol): -2067.869313258
Atomization free energy at 298.15 K (kcal/mol): -1895.441762729