Molecule SMILES: C1COC1=NCC#N
Rotational constants A, B, C (GHz): 6.36974, 1.02986, 0.99832
Dipole moment mu (Debye): 5.9315
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1154.8982
Zero-point vibrational energy (Hartree): 0.107505
Internal energy at 0 K (Hartree): -378.723414
Internal energy at 298.15 K (Hartree): -378.715835
Enthalpy at 298.15 K (Hartree): -378.714891
Free energy at 298.15 K (Hartree): -378.757358
Heat capacity at 298.15 K (cal/mol K): 25.995
Atomization energy at 0 K (kcal/mol): -1415.418713035
Atomization energy at 298.15 K (kcal/mol): -1423.105698285
Atomization enthalpy at 298.15 K (kcal/mol): -1430.810253787
Atomization free energy at 298.15 K (kcal/mol): -1322.716808465