Molecule SMILES: CCC(=O)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.19546, 1.22671, 1.02265
Dipole moment mu (Debye): 2.3862
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1339.0651
Zero-point vibrational energy (Hartree): 0.191258
Internal energy at 0 K (Hartree): -404.356813
Internal energy at 298.15 K (Hartree): -404.346094
Enthalpy at 298.15 K (Hartree): -404.345149
Free energy at 298.15 K (Hartree): -404.392842
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -2056.6105467801
Atomization energy at 298.15 K (kcal/mol): -2069.43683074
Atomization enthalpy at 298.15 K (kcal/mol): -2081.884099264
Atomization free energy at 298.15 K (kcal/mol): -1909.599620787