Molecule SMILES: CC(C(O)C=O)N1CC1
Rotational constants A, B, C (GHz): 2.40491, 1.29548, 1.06785
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1217.2489
Zero-point vibrational energy (Hartree): 0.168576
Internal energy at 0 K (Hartree): -440.257161
Internal energy at 298.15 K (Hartree): -440.247496
Enthalpy at 298.15 K (Hartree): -440.246552
Free energy at 298.15 K (Hartree): -440.29203
Heat capacity at 298.15 K (cal/mol K): 35.438
Atomization energy at 0 K (kcal/mol): -1857.7447870631
Atomization energy at 298.15 K (kcal/mol): -1869.454732512
Atomization enthalpy at 298.15 K (kcal/mol): -1880.716636535
Atomization free energy at 298.15 K (kcal/mol): -1723.12088873