Molecule SMILES: N#CCC1OC1CC#N
Rotational constants A, B, C (GHz): 6.07796, 0.6694, 0.65351
Dipole moment mu (Debye): 4.6821
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1625.6282
Zero-point vibrational energy (Hartree): 0.111473
Internal energy at 0 K (Hartree): -416.808386
Internal energy at 298.15 K (Hartree): -416.799454
Enthalpy at 298.15 K (Hartree): -416.79851
Free energy at 298.15 K (Hartree): -416.843749
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1564.891356835
Atomization energy at 298.15 K (kcal/mol): -1572.618502661
Atomization enthalpy at 298.15 K (kcal/mol): -1580.915426659
Atomization free energy at 298.15 K (kcal/mol): -1463.952769131