Molecule SMILES: N#CC12CC(O1)C=CC2
Rotational constants A, B, C (GHz): 3.69591, 1.45154, 1.23783
Dipole moment mu (Debye): 4.547
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 999.6387
Zero-point vibrational energy (Hartree): 0.125941
Internal energy at 0 K (Hartree): -400.743916
Internal energy at 298.15 K (Hartree): -400.736914
Enthalpy at 298.15 K (Hartree): -400.73597
Free energy at 298.15 K (Hartree): -400.775128
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1673.040022949
Atomization energy at 298.15 K (kcal/mol): -1682.8674413981
Atomization enthalpy at 298.15 K (kcal/mol): -1691.757361401
Atomization free energy at 298.15 K (kcal/mol): -1563.119271419