Molecule SMILES: COCC(CO)N1CC1
Rotational constants A, B, C (GHz): 2.05564, 1.35411, 1.118
Dipole moment mu (Debye): 1.6291
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1243.9324
Zero-point vibrational energy (Hartree): 0.193399
Internal energy at 0 K (Hartree): -441.426079
Internal energy at 298.15 K (Hartree): -441.416027
Enthalpy at 298.15 K (Hartree): -441.415082
Free energy at 298.15 K (Hartree): -441.461511
Heat capacity at 298.15 K (cal/mol K): 36.573
Atomization energy at 0 K (kcal/mol): -1963.3997324111
Atomization energy at 298.15 K (kcal/mol): -1976.6439373651
Atomization enthalpy at 298.15 K (kcal/mol): -1989.091205889
Atomization free energy at 298.15 K (kcal/mol): -1815.7581598731