Molecule SMILES: N#CC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 4.55998, 1.00261, 0.8844
Dipole moment mu (Debye): 4.4408
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1268.8865
Zero-point vibrational energy (Hartree): 0.124676
Internal energy at 0 K (Hartree): -400.759539
Internal energy at 298.15 K (Hartree): -400.751789
Enthalpy at 298.15 K (Hartree): -400.750845
Free energy at 298.15 K (Hartree): -400.792301
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1682.8435960561
Atomization energy at 298.15 K (kcal/mol): -1692.201637773
Atomization enthalpy at 298.15 K (kcal/mol): -1701.091557776
Atomization free energy at 298.15 K (kcal/mol): -1573.895483476