Molecule SMILES: CC(C)OC=NCC#C
Rotational constants A, B, C (GHz): 3.29373, 0.72182, 0.6583
Dipole moment mu (Debye): 2.7358
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1781.4716
Zero-point vibrational energy (Hartree): 0.166837
Internal energy at 0 K (Hartree): -403.116277
Internal energy at 298.15 K (Hartree): -403.105519
Enthalpy at 298.15 K (Hartree): -403.104575
Free energy at 298.15 K (Hartree): -403.153159
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -1906.0146618701
Atomization energy at 298.15 K (kcal/mol): -1917.039367491
Atomization enthalpy at 298.15 K (kcal/mol): -1928.301271514
Atomization free energy at 298.15 K (kcal/mol): -1772.909962826