Molecule SMILES: N#CC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.60677, 1.07371, 1.00256
Dipole moment mu (Debye): 4.5389
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1185.7506
Zero-point vibrational energy (Hartree): 0.123773
Internal energy at 0 K (Hartree): -400.702028
Internal energy at 298.15 K (Hartree): -400.694356
Enthalpy at 298.15 K (Hartree): -400.693412
Free energy at 298.15 K (Hartree): -400.734258
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1646.754925957
Atomization energy at 298.15 K (kcal/mol): -1656.1619133761
Atomization enthalpy at 298.15 K (kcal/mol): -1665.051833379
Atomization free energy at 298.15 K (kcal/mol): -1537.472978589