Molecule SMILES: CC1CCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.77661, 1.13982, 1.00238
Dipole moment mu (Debye): 1.0839
Isotropic polarizability alpha (Bohr^3): 86.77
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1248.3869
Zero-point vibrational energy (Hartree): 0.171422
Internal energy at 0 K (Hartree): -365.978046
Internal energy at 298.15 K (Hartree): -365.969427
Enthalpy at 298.15 K (Hartree): -365.968483
Free energy at 298.15 K (Hartree): -366.010836
Heat capacity at 298.15 K (cal/mol K): 34.042
Atomization energy at 0 K (kcal/mol): -1955.9493180541
Atomization energy at 298.15 K (kcal/mol): -1968.3168929351
Atomization enthalpy at 298.15 K (kcal/mol): -1979.578796958
Atomization free energy at 298.15 K (kcal/mol): -1820.532875854