Molecule SMILES: N#CC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 4.3275, 1.00954, 0.87636
Dipole moment mu (Debye): 3.9416
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1277.1541
Zero-point vibrational energy (Hartree): 0.124965
Internal energy at 0 K (Hartree): -400.760658
Internal energy at 298.15 K (Hartree): -400.752823
Enthalpy at 298.15 K (Hartree): -400.751879
Free energy at 298.15 K (Hartree): -400.793604
Heat capacity at 298.15 K (cal/mol K): 29.127
Atomization energy at 0 K (kcal/mol): -1683.545778627
Atomization energy at 298.15 K (kcal/mol): -1692.850482079
Atomization enthalpy at 298.15 K (kcal/mol): -1701.740402082
Atomization free energy at 298.15 K (kcal/mol): -1574.7131277031