Molecule SMILES: COCC1CN=C(C)O1
Rotational constants A, B, C (GHz): 4.49721, 0.82235, 0.75767
Dipole moment mu (Debye): 1.9476
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1566.075
Zero-point vibrational energy (Hartree): 0.170109
Internal energy at 0 K (Hartree): -440.300783
Internal energy at 298.15 K (Hartree): -440.291094
Enthalpy at 298.15 K (Hartree): -440.29015
Free energy at 298.15 K (Hartree): -440.336432
Heat capacity at 298.15 K (cal/mol K): 33.851
Atomization energy at 0 K (kcal/mol): -1885.1179846611
Atomization energy at 298.15 K (kcal/mol): -1896.812869894
Atomization enthalpy at 298.15 K (kcal/mol): -1908.074773917
Atomization free energy at 298.15 K (kcal/mol): -1750.983543348