Molecule SMILES: COCCC1CC(=O)N1
Rotational constants A, B, C (GHz): 5.5498, 0.60865, 0.5777
Dipole moment mu (Debye): 4.0026
Isotropic polarizability alpha (Bohr^3): 78.0
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1913.2766
Zero-point vibrational energy (Hartree): 0.169667
Internal energy at 0 K (Hartree): -440.297348
Internal energy at 298.15 K (Hartree): -440.287495
Enthalpy at 298.15 K (Hartree): -440.28655
Free energy at 298.15 K (Hartree): -440.333404
Heat capacity at 298.15 K (cal/mol K): 34.619
Atomization energy at 0 K (kcal/mol): -1882.9624912461
Atomization energy at 298.15 K (kcal/mol): -1894.554465003
Atomization enthalpy at 298.15 K (kcal/mol): -1905.815741517
Atomization free energy at 298.15 K (kcal/mol): -1749.0834460961