Molecule SMILES: N#CC1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.04032, 1.50695, 1.2621
Dipole moment mu (Debye): 4.3746
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1009.4776
Zero-point vibrational energy (Hartree): 0.126049
Internal energy at 0 K (Hartree): -400.751303
Internal energy at 298.15 K (Hartree): -400.744125
Enthalpy at 298.15 K (Hartree): -400.743181
Free energy at 298.15 K (Hartree): -400.783298
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1677.675431932
Atomization energy at 298.15 K (kcal/mol): -1687.392408797
Atomization enthalpy at 298.15 K (kcal/mol): -1696.2823288
Atomization free energy at 298.15 K (kcal/mol): -1568.246019949