Molecule SMILES: COCC1COC=NC1
Rotational constants A, B, C (GHz): 4.31338, 0.86879, 0.75157
Dipole moment mu (Debye): 2.7028
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1514.1475
Zero-point vibrational energy (Hartree): 0.171881
Internal energy at 0 K (Hartree): -440.285258
Internal energy at 298.15 K (Hartree): -440.276214
Enthalpy at 298.15 K (Hartree): -440.27527
Free energy at 298.15 K (Hartree): -440.31972
Heat capacity at 298.15 K (cal/mol K): 32.44
Atomization energy at 0 K (kcal/mol): -1875.3759074361
Atomization energy at 298.15 K (kcal/mol): -1887.4755359741
Atomization enthalpy at 298.15 K (kcal/mol): -1898.737439997
Atomization free energy at 298.15 K (kcal/mol): -1740.49661294