Molecule SMILES: N#CC12CC(O1)C1CC21
Rotational constants A, B, C (GHz): 3.31993, 1.57312, 1.32748
Dipole moment mu (Debye): 4.6763
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 964.3474
Zero-point vibrational energy (Hartree): 0.126045
Internal energy at 0 K (Hartree): -400.71045
Internal energy at 298.15 K (Hartree): -400.703798
Enthalpy at 298.15 K (Hartree): -400.702854
Free energy at 298.15 K (Hartree): -400.741357
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1652.039806755
Atomization energy at 298.15 K (kcal/mol): -1662.0868533541
Atomization enthalpy at 298.15 K (kcal/mol): -1670.976773357
Atomization free energy at 298.15 K (kcal/mol): -1541.92766498