Molecule SMILES: CC(O)CC(=O)N1CC1
Rotational constants A, B, C (GHz): 2.97712, 1.03889, 0.86958
Dipole moment mu (Debye): 2.3701
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1395.8719
Zero-point vibrational energy (Hartree): 0.16951
Internal energy at 0 K (Hartree): -440.286811
Internal energy at 298.15 K (Hartree): -440.277109
Enthalpy at 298.15 K (Hartree): -440.276165
Free energy at 298.15 K (Hartree): -440.322069
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -1876.3504289131
Atomization energy at 298.15 K (kcal/mol): -1888.037156529
Atomization enthalpy at 298.15 K (kcal/mol): -1899.299060552
Atomization free energy at 298.15 K (kcal/mol): -1741.970631581