Molecule SMILES: CC1OC(=N)CC1C#N
Rotational constants A, B, C (GHz): 3.18665, 1.22127, 0.97799
Dipole moment mu (Debye): 2.2753
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1187.902
Zero-point vibrational energy (Hartree): 0.136822
Internal energy at 0 K (Hartree): -418.05055
Internal energy at 298.15 K (Hartree): -418.042157
Enthalpy at 298.15 K (Hartree): -418.041213
Free energy at 298.15 K (Hartree): -418.083834
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1716.508826397
Atomization energy at 298.15 K (kcal/mol): -1726.351305062
Atomization enthalpy at 298.15 K (kcal/mol): -1735.8342210701
Atomization free energy at 298.15 K (kcal/mol): -1600.8946857101