Molecule SMILES: CC(C)(C(=O)N1CC1)O
Rotational constants A, B, C (GHz): 2.66813, 1.28183, 1.10625
Dipole moment mu (Debye): 2.0266
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1205.7822
Zero-point vibrational energy (Hartree): 0.16801
Internal energy at 0 K (Hartree): -440.287984
Internal energy at 298.15 K (Hartree): -440.277873
Enthalpy at 298.15 K (Hartree): -440.276929
Free energy at 298.15 K (Hartree): -440.3231
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1877.0864969701
Atomization energy at 298.15 K (kcal/mol): -1888.516573405
Atomization enthalpy at 298.15 K (kcal/mol): -1899.778477428
Atomization free energy at 298.15 K (kcal/mol): -1742.61759336