Molecule SMILES: N#CC12CC(C1)COC2
Rotational constants A, B, C (GHz): 3.43393, 1.38061, 1.18578
Dipole moment mu (Debye): 3.9525
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1058.7495
Zero-point vibrational energy (Hartree): 0.15045
Internal energy at 0 K (Hartree): -401.952781
Internal energy at 298.15 K (Hartree): -401.945443
Enthalpy at 298.15 K (Hartree): -401.944499
Free energy at 298.15 K (Hartree): -401.984404
Heat capacity at 298.15 K (cal/mol K): 29.041
Atomization energy at 0 K (kcal/mol): -1803.7620703201
Atomization energy at 298.15 K (kcal/mol): -1815.1557512331
Atomization enthalpy at 298.15 K (kcal/mol): -1825.231663246
Atomization free energy at 298.15 K (kcal/mol): -1680.728263217