Molecule SMILES: CC1(CCO)NC1C#C
Rotational constants A, B, C (GHz): 3.82598, 0.89734, 0.82177
Dipole moment mu (Debye): 2.7462
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1445.0268
Zero-point vibrational energy (Hartree): 0.168403
Internal energy at 0 K (Hartree): -403.086499
Internal energy at 298.15 K (Hartree): -403.076279
Enthalpy at 298.15 K (Hartree): -403.075335
Free energy at 298.15 K (Hartree): -403.121724
Heat capacity at 298.15 K (cal/mol K): 37.641
Atomization energy at 0 K (kcal/mol): -1887.3286988681
Atomization energy at 298.15 K (kcal/mol): -1898.691004331
Atomization enthalpy at 298.15 K (kcal/mol): -1909.952908354
Atomization free energy at 298.15 K (kcal/mol): -1753.184217411