Molecule SMILES: N#CC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.26014, 1.75209, 1.20114
Dipole moment mu (Debye): 4.5443
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.3034
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 996.2517
Zero-point vibrational energy (Hartree): 0.088743
Internal energy at 0 K (Hartree): -415.577302
Internal energy at 298.15 K (Hartree): -415.56973
Enthalpy at 298.15 K (Hartree): -415.568786
Free energy at 298.15 K (Hartree): -415.609608
Heat capacity at 298.15 K (cal/mol K): 27.604
Atomization energy at 0 K (kcal/mol): -1420.226686993
Atomization energy at 298.15 K (kcal/mol): -1427.030139571
Atomization enthalpy at 298.15 K (kcal/mol): -1434.141071559
Atomization free energy at 298.15 K (kcal/mol): -1330.740766048