Molecule SMILES: N#CC12CC3CC3C1O2
Rotational constants A, B, C (GHz): 4.32358, 1.28647, 1.15372
Dipole moment mu (Debye): 4.4257
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1051.8303
Zero-point vibrational energy (Hartree): 0.125766
Internal energy at 0 K (Hartree): -400.73737
Internal energy at 298.15 K (Hartree): -400.73035
Enthalpy at 298.15 K (Hartree): -400.729406
Free energy at 298.15 K (Hartree): -400.768701
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1668.932349035
Atomization energy at 298.15 K (kcal/mol): -1678.748472322
Atomization enthalpy at 298.15 K (kcal/mol): -1687.638392325
Atomization free energy at 298.15 K (kcal/mol): -1559.0862710761