Molecule SMILES: O=C1NCC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.78708, 1.18611, 1.07989
Dipole moment mu (Debye): 3.3273
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1124.1642
Zero-point vibrational energy (Hartree): 0.124992
Internal energy at 0 K (Hartree): -400.748731
Internal energy at 298.15 K (Hartree): -400.740864
Enthalpy at 298.15 K (Hartree): -400.73992
Free energy at 298.15 K (Hartree): -400.781023
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1676.061478784
Atomization energy at 298.15 K (kcal/mol): -1685.346101948
Atomization enthalpy at 298.15 K (kcal/mol): -1694.236021951
Atomization free energy at 298.15 K (kcal/mol): -1566.818436974