Molecule SMILES: N#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.45255, 2.12477, 2.1067
Dipole moment mu (Debye): 4.4634
Isotropic polarizability alpha (Bohr^3): 55.54
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 638.5017
Zero-point vibrational energy (Hartree): 0.090627
Internal energy at 0 K (Hartree): -323.312375
Internal energy at 298.15 K (Hartree): -323.306806
Enthalpy at 298.15 K (Hartree): -323.305861
Free energy at 298.15 K (Hartree): -323.341661
Heat capacity at 298.15 K (cal/mol K): 21.035
Atomization energy at 0 K (kcal/mol): -1210.28288339
Atomization energy at 298.15 K (kcal/mol): -1217.454056242
Atomization enthalpy at 298.15 K (kcal/mol): -1223.972619734
Atomization free energy at 298.15 K (kcal/mol): -1130.778748108