Molecule SMILES: CN1CC2(CO2)C1C#C
Rotational constants A, B, C (GHz): 1.98607, 1.7185, 1.02608
Dipole moment mu (Debye): 2.4056
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1185.0797
Zero-point vibrational energy (Hartree): 0.144993
Internal energy at 0 K (Hartree): -401.856115
Internal energy at 298.15 K (Hartree): -401.847184
Enthalpy at 298.15 K (Hartree): -401.84624
Free energy at 298.15 K (Hartree): -401.889728
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1743.103285326
Atomization energy at 298.15 K (kcal/mol): -1753.4973444021
Atomization enthalpy at 298.15 K (kcal/mol): -1763.573256415
Atomization free energy at 298.15 K (kcal/mol): -1621.318221133