Molecule SMILES: C#CC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.67221, 1.71705, 1.34603
Dipole moment mu (Debye): 1.6038
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 912.3116
Zero-point vibrational energy (Hartree): 0.117987
Internal energy at 0 K (Hartree): -362.569817
Internal energy at 298.15 K (Hartree): -362.562254
Enthalpy at 298.15 K (Hartree): -362.561309
Free energy at 298.15 K (Hartree): -362.60195
Heat capacity at 298.15 K (cal/mol K): 27.842
Atomization energy at 0 K (kcal/mol): -1467.6393845061
Atomization energy at 298.15 K (kcal/mol): -1476.225590153
Atomization enthalpy at 298.15 K (kcal/mol): -1484.522514151
Atomization free energy at 298.15 K (kcal/mol): -1367.42368717