Molecule SMILES: C1COC(=N1)CCC#N
Rotational constants A, B, C (GHz): 6.30643, 0.71947, 0.65627
Dipole moment mu (Debye): 5.0863
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1629.5169
Zero-point vibrational energy (Hartree): 0.136972
Internal energy at 0 K (Hartree): -418.047297
Internal energy at 298.15 K (Hartree): -418.038527
Enthalpy at 298.15 K (Hartree): -418.037583
Free energy at 298.15 K (Hartree): -418.08246
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1714.46753962
Atomization energy at 298.15 K (kcal/mol): -1724.073447392
Atomization enthalpy at 298.15 K (kcal/mol): -1733.5563634
Atomization free energy at 298.15 K (kcal/mol): -1600.0324883441