Molecule SMILES: C1COC(=N1)CC#N
Rotational constants A, B, C (GHz): 5.2703, 1.31059, 1.16478
Dipole moment mu (Debye): 4.0242
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1004.7287
Zero-point vibrational energy (Hartree): 0.108616
Internal energy at 0 K (Hartree): -378.752093
Internal energy at 298.15 K (Hartree): -378.744748
Enthalpy at 298.15 K (Hartree): -378.743804
Free energy at 298.15 K (Hartree): -378.784892
Heat capacity at 298.15 K (cal/mol K): 25.211
Atomization energy at 0 K (kcal/mol): -1433.415043646
Atomization energy at 298.15 K (kcal/mol): -1441.248866002
Atomization enthalpy at 298.15 K (kcal/mol): -1448.953421504
Atomization free energy at 298.15 K (kcal/mol): -1339.994641271