Molecule SMILES: CN=COCC1COC1
Rotational constants A, B, C (GHz): 6.41641, 0.57977, 0.56191
Dipole moment mu (Debye): 2.4875
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1995.7747
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -440.250168
Internal energy at 298.15 K (Hartree): -440.2402
Enthalpy at 298.15 K (Hartree): -440.239256
Free energy at 298.15 K (Hartree): -440.287429
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -1853.356616626
Atomization energy at 298.15 K (kcal/mol): -1864.876426848
Atomization enthalpy at 298.15 K (kcal/mol): -1876.138330871
Atomization free energy at 298.15 K (kcal/mol): -1720.233719821