Molecule SMILES: C#CCOC1CN2CC12
Rotational constants A, B, C (GHz): 5.05677, 0.80429, 0.76668
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1492.2759
Zero-point vibrational energy (Hartree): 0.146141
Internal energy at 0 K (Hartree): -401.844423
Internal energy at 298.15 K (Hartree): -401.835747
Enthalpy at 298.15 K (Hartree): -401.834803
Free energy at 298.15 K (Hartree): -401.878723
Heat capacity at 298.15 K (cal/mol K): 31.984
Atomization energy at 0 K (kcal/mol): -1735.7664500981
Atomization energy at 298.15 K (kcal/mol): -1746.3205239691
Atomization enthalpy at 298.15 K (kcal/mol): -1756.396435982
Atomization free energy at 298.15 K (kcal/mol): -1614.412484588