Molecule SMILES: N#CC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 6.05106, 0.96659, 0.91255
Dipole moment mu (Debye): 3.0732
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1195.7868
Zero-point vibrational energy (Hartree): 0.089075
Internal energy at 0 K (Hartree): -415.585461
Internal energy at 298.15 K (Hartree): -415.577904
Enthalpy at 298.15 K (Hartree): -415.57696
Free energy at 298.15 K (Hartree): -415.617918
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1425.346532924
Atomization energy at 298.15 K (kcal/mol): -1432.159398137
Atomization enthalpy at 298.15 K (kcal/mol): -1439.270330125
Atomization free energy at 298.15 K (kcal/mol): -1335.955365838