Molecule SMILES: N#CC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.28012, 1.74991, 1.20777
Dipole moment mu (Debye): 3.4853
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1031.6365
Zero-point vibrational energy (Hartree): 0.124347
Internal energy at 0 K (Hartree): -400.706414
Internal energy at 298.15 K (Hartree): -400.698861
Enthalpy at 298.15 K (Hartree): -400.697917
Free energy at 298.15 K (Hartree): -400.73862
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1649.507180431
Atomization energy at 298.15 K (kcal/mol): -1658.9888414211
Atomization enthalpy at 298.15 K (kcal/mol): -1667.878761424
Atomization free energy at 298.15 K (kcal/mol): -1540.2101728471