Molecule SMILES: COCC(=O)CN1CC1
Rotational constants A, B, C (GHz): 3.90898, 0.79397, 0.72913
Dipole moment mu (Debye): 2.8985
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1613.8876
Zero-point vibrational energy (Hartree): 0.168266
Internal energy at 0 K (Hartree): -440.246394
Internal energy at 298.15 K (Hartree): -440.236396
Enthalpy at 298.15 K (Hartree): -440.235452
Free energy at 298.15 K (Hartree): -440.282749
Heat capacity at 298.15 K (cal/mol K): 34.945
Atomization energy at 0 K (kcal/mol): -1850.9883976601
Atomization energy at 298.15 K (kcal/mol): -1862.4893826121
Atomization enthalpy at 298.15 K (kcal/mol): -1873.751286635
Atomization free energy at 298.15 K (kcal/mol): -1717.296977701