Molecule SMILES: CC(O)C(=O)N1CC1C
Rotational constants A, B, C (GHz): 3.37397, 0.99677, 0.82626
Dipole moment mu (Debye): 3.8693
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1433.6187
Zero-point vibrational energy (Hartree): 0.168695
Internal energy at 0 K (Hartree): -440.291652
Internal energy at 298.15 K (Hartree): -440.281637
Enthalpy at 298.15 K (Hartree): -440.280693
Free energy at 298.15 K (Hartree): -440.327406
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1879.3881999821
Atomization energy at 298.15 K (kcal/mol): -1890.878517281
Atomization enthalpy at 298.15 K (kcal/mol): -1902.140421304
Atomization free energy at 298.15 K (kcal/mol): -1745.3196471141