Molecule SMILES: N#CC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.48854, 1.53706, 1.4115
Dipole moment mu (Debye): 4.9155
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 943.9805
Zero-point vibrational energy (Hartree): 0.126293
Internal energy at 0 K (Hartree): -400.716489
Internal energy at 298.15 K (Hartree): -400.710017
Enthalpy at 298.15 K (Hartree): -400.709072
Free energy at 298.15 K (Hartree): -400.74724
Heat capacity at 298.15 K (cal/mol K): 26.519
Atomization energy at 0 K (kcal/mol): -1655.8293336061
Atomization energy at 298.15 K (kcal/mol): -1665.9893318251
Atomization enthalpy at 298.15 K (kcal/mol): -1674.878624319
Atomization free energy at 298.15 K (kcal/mol): -1545.619300427