Molecule SMILES: N#CC12CC=CC1CO2
Rotational constants A, B, C (GHz): 2.74927, 1.63632, 1.31468
Dipole moment mu (Debye): 4.3908
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 988.1519
Zero-point vibrational energy (Hartree): 0.125687
Internal energy at 0 K (Hartree): -400.752558
Internal energy at 298.15 K (Hartree): -400.745279
Enthalpy at 298.15 K (Hartree): -400.744335
Free energy at 298.15 K (Hartree): -400.784357
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1678.4629557271
Atomization energy at 298.15 K (kcal/mol): -1688.116554183
Atomization enthalpy at 298.15 K (kcal/mol): -1697.006474186
Atomization free energy at 298.15 K (kcal/mol): -1568.91055198