Molecule SMILES: CC1COCCN=CO1
Rotational constants A, B, C (GHz): 2.6353, 1.49906, 1.0903
Dipole moment mu (Debye): 2.3024
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1156.2425
Zero-point vibrational energy (Hartree): 0.171567
Internal energy at 0 K (Hartree): -440.278867
Internal energy at 298.15 K (Hartree): -440.270328
Enthalpy at 298.15 K (Hartree): -440.269384
Free energy at 298.15 K (Hartree): -440.311739
Heat capacity at 298.15 K (cal/mol K): 32.697
Atomization energy at 0 K (kcal/mol): -1871.3654974171
Atomization energy at 298.15 K (kcal/mol): -1883.782018
Atomization enthalpy at 298.15 K (kcal/mol): -1895.043922023
Atomization free energy at 298.15 K (kcal/mol): -1735.488463611