Molecule SMILES: CC#CCN=C(C)OC
Rotational constants A, B, C (GHz): 3.03842, 0.72676, 0.71261
Dipole moment mu (Debye): 0.9773
Isotropic polarizability alpha (Bohr^3): 86.5
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1744.2367
Zero-point vibrational energy (Hartree): 0.167332
Internal energy at 0 K (Hartree): -403.129336
Internal energy at 298.15 K (Hartree): -403.117985
Enthalpy at 298.15 K (Hartree): -403.117041
Free energy at 298.15 K (Hartree): -403.168211
Heat capacity at 298.15 K (cal/mol K): 37.975
Atomization energy at 0 K (kcal/mol): -1914.209301901
Atomization energy at 298.15 K (kcal/mol): -1924.861894685
Atomization enthalpy at 298.15 K (kcal/mol): -1936.123798708
Atomization free energy at 298.15 K (kcal/mol): -1782.355228294