Molecule SMILES: N#CC1=CCC2OCC12
Rotational constants A, B, C (GHz): 3.28254, 1.36862, 1.06453
Dipole moment mu (Debye): 3.4989
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1095.0156
Zero-point vibrational energy (Hartree): 0.126301
Internal energy at 0 K (Hartree): -400.759979
Internal energy at 298.15 K (Hartree): -400.752728
Enthalpy at 298.15 K (Hartree): -400.751784
Free energy at 298.15 K (Hartree): -400.792009
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1683.119700016
Atomization energy at 298.15 K (kcal/mol): -1692.7908687241
Atomization enthalpy at 298.15 K (kcal/mol): -1701.680788727
Atomization free energy at 298.15 K (kcal/mol): -1573.712250848