Molecule SMILES: CN1CC(C1)(C#C)OC
Rotational constants A, B, C (GHz): 2.57559, 1.22357, 0.98279
Dipole moment mu (Debye): 1.4013
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1296.96
Zero-point vibrational energy (Hartree): 0.167742
Internal energy at 0 K (Hartree): -403.070598
Internal energy at 298.15 K (Hartree): -403.060701
Enthalpy at 298.15 K (Hartree): -403.059757
Free energy at 298.15 K (Hartree): -403.105155
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -1877.350678259
Atomization energy at 298.15 K (kcal/mol): -1888.9156691291
Atomization enthalpy at 298.15 K (kcal/mol): -1900.177573152
Atomization free energy at 298.15 K (kcal/mol): -1742.78702079