Molecule SMILES: N#CC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.79358, 1.41894, 1.4074
Dipole moment mu (Debye): 5.2088
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 959.9959
Zero-point vibrational energy (Hartree): 0.127366
Internal energy at 0 K (Hartree): -400.762197
Internal energy at 298.15 K (Hartree): -400.755786
Enthalpy at 298.15 K (Hartree): -400.754842
Free energy at 298.15 K (Hartree): -400.792917
Heat capacity at 298.15 K (cal/mol K): 26.223
Atomization energy at 0 K (kcal/mol): -1684.511514978
Atomization energy at 298.15 K (kcal/mol): -1694.709791246
Atomization enthalpy at 298.15 K (kcal/mol): -1703.599711249
Atomization free energy at 298.15 K (kcal/mol): -1574.28202902