Molecule SMILES: CN=C1OCCC1C#N
Rotational constants A, B, C (GHz): 2.36928, 1.40849, 1.02998
Dipole moment mu (Debye): 4.4015
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1191.4022
Zero-point vibrational energy (Hartree): 0.136622
Internal energy at 0 K (Hartree): -418.036944
Internal energy at 298.15 K (Hartree): -418.028135
Enthalpy at 298.15 K (Hartree): -418.027191
Free energy at 298.15 K (Hartree): -418.071436
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1707.970938943
Atomization energy at 298.15 K (kcal/mol): -1717.552373864
Atomization enthalpy at 298.15 K (kcal/mol): -1727.035289872
Atomization free energy at 298.15 K (kcal/mol): -1593.114829128