Molecule SMILES: OCC(CO)CC1CN1
Rotational constants A, B, C (GHz): 3.1873, 0.82565, 0.69126
Dipole moment mu (Debye): 2.4417
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1638.0381
Zero-point vibrational energy (Hartree): 0.193991
Internal energy at 0 K (Hartree): -441.444164
Internal energy at 298.15 K (Hartree): -441.433992
Enthalpy at 298.15 K (Hartree): -441.433047
Free energy at 298.15 K (Hartree): -441.47986
Heat capacity at 298.15 K (cal/mol K): 37.2
Atomization energy at 0 K (kcal/mol): -1974.7482326761
Atomization energy at 298.15 K (kcal/mol): -1987.91713655
Atomization enthalpy at 298.15 K (kcal/mol): -2000.364405074
Atomization free energy at 298.15 K (kcal/mol): -1827.272322514