Molecule SMILES: CN(CC#C)C1COC1
Rotational constants A, B, C (GHz): 4.87517, 0.79039, 0.76823
Dipole moment mu (Debye): 1.4908
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1519.2793
Zero-point vibrational energy (Hartree): 0.168944
Internal energy at 0 K (Hartree): -403.062798
Internal energy at 298.15 K (Hartree): -403.053025
Enthalpy at 298.15 K (Hartree): -403.052081
Free energy at 298.15 K (Hartree): -403.098478
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1872.456108059
Atomization energy at 298.15 K (kcal/mol): -1884.0989100451
Atomization enthalpy at 298.15 K (kcal/mol): -1895.360814068
Atomization free energy at 298.15 K (kcal/mol): -1738.597143197