Molecule SMILES: O=CC1(NC2CC12)C#C
Rotational constants A, B, C (GHz): 2.28176, 1.72161, 1.20407
Dipole moment mu (Debye): 3.0999
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1044.472
Zero-point vibrational energy (Hartree): 0.122173
Internal energy at 0 K (Hartree): -400.661384
Internal energy at 298.15 K (Hartree): -400.653
Enthalpy at 298.15 K (Hartree): -400.652056
Free energy at 298.15 K (Hartree): -400.694496
Heat capacity at 298.15 K (cal/mol K): 31.452
Atomization energy at 0 K (kcal/mol): -1621.250450161
Atomization energy at 298.15 K (kcal/mol): -1630.210651172
Atomization enthalpy at 298.15 K (kcal/mol): -1639.100571175
Atomization free energy at 298.15 K (kcal/mol): -1512.521965731