Molecule SMILES: CN(C)C1(COC1)C#C
Rotational constants A, B, C (GHz): 2.03305, 1.50652, 1.23047
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1154.1699
Zero-point vibrational energy (Hartree): 0.168512
Internal energy at 0 K (Hartree): -403.068853
Internal energy at 298.15 K (Hartree): -403.059098
Enthalpy at 298.15 K (Hartree): -403.058154
Free energy at 298.15 K (Hartree): -403.103194
Heat capacity at 298.15 K (cal/mol K): 36.089
Atomization energy at 0 K (kcal/mol): -1876.255675054
Atomization energy at 298.15 K (kcal/mol): -1887.9097722021
Atomization enthalpy at 298.15 K (kcal/mol): -1899.171676225
Atomization free energy at 298.15 K (kcal/mol): -1741.556475641