Molecule SMILES: N#CC12CC1COCC2
Rotational constants A, B, C (GHz): 3.12843, 1.30046, 1.13226
Dipole moment mu (Debye): 3.9565
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1114.2292
Zero-point vibrational energy (Hartree): 0.150002
Internal energy at 0 K (Hartree): -401.955174
Internal energy at 298.15 K (Hartree): -401.947466
Enthalpy at 298.15 K (Hartree): -401.946522
Free energy at 298.15 K (Hartree): -401.987333
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1805.263699357
Atomization energy at 298.15 K (kcal/mol): -1816.4252019401
Atomization enthalpy at 298.15 K (kcal/mol): -1826.501113953
Atomization free energy at 298.15 K (kcal/mol): -1682.566237078