Molecule SMILES: C#CC1(COC1)N2CC2
Rotational constants A, B, C (GHz): 2.34567, 1.53048, 1.16862
Dipole moment mu (Debye): 2.482
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1110.5499
Zero-point vibrational energy (Hartree): 0.146114
Internal energy at 0 K (Hartree): -401.849105
Internal energy at 298.15 K (Hartree): -401.840387
Enthalpy at 298.15 K (Hartree): -401.839443
Free energy at 298.15 K (Hartree): -401.883006
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1738.7044472361
Atomization energy at 298.15 K (kcal/mol): -1749.2321657291
Atomization enthalpy at 298.15 K (kcal/mol): -1759.308077742
Atomization free energy at 298.15 K (kcal/mol): -1617.1001056351