Molecule SMILES: C#CC12CCC1N=CO2
Rotational constants A, B, C (GHz): 2.70983, 1.67634, 1.33195
Dipole moment mu (Debye): 1.4585
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 985.3471
Zero-point vibrational energy (Hartree): 0.12462
Internal energy at 0 K (Hartree): -400.716016
Internal energy at 298.15 K (Hartree): -400.7085
Enthalpy at 298.15 K (Hartree): -400.707556
Free energy at 298.15 K (Hartree): -400.748215
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1655.5325218491
Atomization energy at 298.15 K (kcal/mol): -1665.0374006721
Atomization enthalpy at 298.15 K (kcal/mol): -1673.927320675
Atomization free energy at 298.15 K (kcal/mol): -1546.2311217021