Molecule SMILES: N#CC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.70144, 1.4401, 1.23185
Dipole moment mu (Debye): 4.9588
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1008.3464
Zero-point vibrational energy (Hartree): 0.125893
Internal energy at 0 K (Hartree): -400.743589
Internal energy at 298.15 K (Hartree): -400.73659
Enthalpy at 298.15 K (Hartree): -400.735646
Free energy at 298.15 K (Hartree): -400.774792
Heat capacity at 298.15 K (cal/mol K): 27.953
Atomization energy at 0 K (kcal/mol): -1672.834827506
Atomization energy at 298.15 K (kcal/mol): -1682.664128482
Atomization enthalpy at 298.15 K (kcal/mol): -1691.554048485
Atomization free energy at 298.15 K (kcal/mol): -1562.908428395