Molecule SMILES: C#CCN1CC2OC2C1
Rotational constants A, B, C (GHz): 3.96876, 1.08787, 1.01991
Dipole moment mu (Debye): 1.4212
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1204.5902
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -401.88128
Internal energy at 298.15 K (Hartree): -401.873131
Enthalpy at 298.15 K (Hartree): -401.872186
Free energy at 298.15 K (Hartree): -401.914346
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1758.894549311
Atomization energy at 298.15 K (kcal/mol): -1769.7793204251
Atomization enthalpy at 298.15 K (kcal/mol): -1779.854604929
Atomization free energy at 298.15 K (kcal/mol): -1636.7662376951