Molecule SMILES: OCCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 1.87043, 1.15028, 0.75435
Dipole moment mu (Debye): 2.8567
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1494.2059
Zero-point vibrational energy (Hartree): 0.168348
Internal energy at 0 K (Hartree): -440.247381
Internal energy at 298.15 K (Hartree): -440.237186
Enthalpy at 298.15 K (Hartree): -440.236242
Free energy at 298.15 K (Hartree): -440.283859
Heat capacity at 298.15 K (cal/mol K): 35.59
Atomization energy at 0 K (kcal/mol): -1851.6077490431
Atomization energy at 298.15 K (kcal/mol): -1862.9851147221
Atomization enthalpy at 298.15 K (kcal/mol): -1874.247018745
Atomization free energy at 298.15 K (kcal/mol): -1717.9935126911