Molecule SMILES: CN=C(CCO)OC
Rotational constants A, B, C (GHz): 3.74934, 1.06504, 0.8622
Dipole moment mu (Debye): 1.7292
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1343.6744
Zero-point vibrational energy (Hartree): 0.162426
Internal energy at 0 K (Hartree): -402.182761
Internal energy at 298.15 K (Hartree): -402.17247
Enthalpy at 298.15 K (Hartree): -402.171526
Free energy at 298.15 K (Hartree): -402.218714
Heat capacity at 298.15 K (cal/mol K): 34.608
Atomization energy at 0 K (kcal/mol): -1714.9061684111
Atomization energy at 298.15 K (kcal/mol): -1725.334112973
Atomization enthalpy at 298.15 K (kcal/mol): -1736.0036485
Atomization free energy at 298.15 K (kcal/mol): -1590.089608239