Molecule SMILES: N#CC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.4965, 1.54634, 1.32728
Dipole moment mu (Debye): 4.6117
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 963.5142
Zero-point vibrational energy (Hartree): 0.126013
Internal energy at 0 K (Hartree): -400.726211
Internal energy at 298.15 K (Hartree): -400.719386
Enthalpy at 298.15 K (Hartree): -400.718441
Free energy at 298.15 K (Hartree): -400.757336
Heat capacity at 298.15 K (cal/mol K): 27.247
Atomization energy at 0 K (kcal/mol): -1661.929976104
Atomization energy at 298.15 K (kcal/mol): -1671.868463646
Atomization enthalpy at 298.15 K (kcal/mol): -1680.75775614
Atomization free energy at 298.15 K (kcal/mol): -1551.954631291