Molecule SMILES: OCC1(CN2CC12)C#C
Rotational constants A, B, C (GHz): 2.50329, 1.45246, 1.12666
Dipole moment mu (Debye): 1.3314
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1123.2662
Zero-point vibrational energy (Hartree): 0.146686
Internal energy at 0 K (Hartree): -401.853558
Internal energy at 298.15 K (Hartree): -401.844937
Enthalpy at 298.15 K (Hartree): -401.843993
Free energy at 298.15 K (Hartree): -401.886651
Heat capacity at 298.15 K (cal/mol K): 33.133
Atomization energy at 0 K (kcal/mol): -1741.498744813
Atomization energy at 298.15 K (kcal/mol): -1752.0873316791
Atomization enthalpy at 298.15 K (kcal/mol): -1762.163243692
Atomization free energy at 298.15 K (kcal/mol): -1619.38737594