Molecule SMILES: C#CC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 2.34058, 1.54841, 1.14336
Dipole moment mu (Debye): 4.3114
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1065.1471
Zero-point vibrational energy (Hartree): 0.099433
Internal energy at 0 K (Hartree): -399.478482
Internal energy at 298.15 K (Hartree): -399.470556
Enthalpy at 298.15 K (Hartree): -399.469612
Free energy at 298.15 K (Hartree): -399.511032
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1506.8204189571
Atomization energy at 298.15 K (kcal/mol): -1514.2909136021
Atomization enthalpy at 298.15 K (kcal/mol): -1521.994841595
Atomization free energy at 298.15 K (kcal/mol): -1411.1102362411