Molecule SMILES: CC(C)C(=O)C1NC1C
Rotational constants A, B, C (GHz): 2.3395, 1.11069, 1.0685
Dipole moment mu (Debye): 2.6505
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1337.3288
Zero-point vibrational energy (Hartree): 0.192012
Internal energy at 0 K (Hartree): -404.350731
Internal energy at 298.15 K (Hartree): -404.340155
Enthalpy at 298.15 K (Hartree): -404.339211
Free energy at 298.15 K (Hartree): -404.386848
Heat capacity at 298.15 K (cal/mol K): 38.168
Atomization energy at 0 K (kcal/mol): -2052.7940370421
Atomization energy at 298.15 K (kcal/mol): -2065.710054789
Atomization enthalpy at 298.15 K (kcal/mol): -2078.157950822
Atomization free energy at 298.15 K (kcal/mol): -1905.838331841