Molecule SMILES: CN1CCOCC1C#C
Rotational constants A, B, C (GHz): 2.57254, 1.4285, 0.97416
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1222.1928
Zero-point vibrational energy (Hartree): 0.171178
Internal energy at 0 K (Hartree): -403.102003
Internal energy at 298.15 K (Hartree): -403.093262
Enthalpy at 298.15 K (Hartree): -403.092318
Free energy at 298.15 K (Hartree): -403.135031
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1897.057598404
Atomization energy at 298.15 K (kcal/mol): -1909.347989678
Atomization enthalpy at 298.15 K (kcal/mol): -1920.609893701
Atomization free energy at 298.15 K (kcal/mol): -1761.534479674