Molecule SMILES: N#CC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.64468, 1.75381, 1.59732
Dipole moment mu (Debye): 5.0171
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 818.7848
Zero-point vibrational energy (Hartree): 0.120903
Internal energy at 0 K (Hartree): -362.650529
Internal energy at 298.15 K (Hartree): -362.644294
Enthalpy at 298.15 K (Hartree): -362.64335
Free energy at 298.15 K (Hartree): -362.680751
Heat capacity at 298.15 K (cal/mol K): 24.666
Atomization energy at 0 K (kcal/mol): -1518.286890914
Atomization energy at 298.15 K (kcal/mol): -1527.706428513
Atomization enthalpy at 298.15 K (kcal/mol): -1536.00398002
Atomization free energy at 298.15 K (kcal/mol): -1416.872023879