Molecule SMILES: COCCN1CC1C=O
Rotational constants A, B, C (GHz): 3.5292, 0.6857, 0.60787
Dipole moment mu (Debye): 2.0699
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1821.7867
Zero-point vibrational energy (Hartree): 0.168319
Internal energy at 0 K (Hartree): -440.240471
Internal energy at 298.15 K (Hartree): -440.230349
Enthalpy at 298.15 K (Hartree): -440.229405
Free energy at 298.15 K (Hartree): -440.277116
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -1847.2716618531
Atomization energy at 298.15 K (kcal/mol): -1858.694835689
Atomization enthalpy at 298.15 K (kcal/mol): -1869.956739712
Atomization free energy at 298.15 K (kcal/mol): -1713.762219504