Molecule SMILES: COCC(O)C1CN1C
Rotational constants A, B, C (GHz): 2.7088, 0.96695, 0.78383
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1537.0386
Zero-point vibrational energy (Hartree): 0.191352
Internal energy at 0 K (Hartree): -441.429784
Internal energy at 298.15 K (Hartree): -441.418939
Enthalpy at 298.15 K (Hartree): -441.417995
Free energy at 298.15 K (Hartree): -441.46646
Heat capacity at 298.15 K (cal/mol K): 38.25
Atomization energy at 0 K (kcal/mol): -1965.7246532561
Atomization energy at 298.15 K (kcal/mol): -1978.4712435731
Atomization enthalpy at 298.15 K (kcal/mol): -1990.919139606
Atomization free energy at 298.15 K (kcal/mol): -1818.863701914