Molecule SMILES: C#CC12OC1CN1CC21
Rotational constants A, B, C (GHz): 3.48504, 1.4354, 1.24716
Dipole moment mu (Debye): 0.9316
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1018.3986
Zero-point vibrational energy (Hartree): 0.124265
Internal energy at 0 K (Hartree): -400.666486
Internal energy at 298.15 K (Hartree): -400.659266
Enthalpy at 298.15 K (Hartree): -400.658322
Free energy at 298.15 K (Hartree): -400.697895
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1624.4520010791
Atomization energy at 298.15 K (kcal/mol): -1634.142622566
Atomization enthalpy at 298.15 K (kcal/mol): -1643.032542569
Atomization free energy at 298.15 K (kcal/mol): -1514.6548688221