Molecule SMILES: CC#CC1C2C(C)CN12
Rotational constants A, B, C (GHz): 2.69465, 1.12641, 0.94622
Dipole moment mu (Debye): 1.9535
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1348.4219
Zero-point vibrational energy (Hartree): 0.170028
Internal energy at 0 K (Hartree): -365.944168
Internal energy at 298.15 K (Hartree): -365.934673
Enthalpy at 298.15 K (Hartree): -365.933729
Free energy at 298.15 K (Hartree): -365.979539
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1934.6905681521
Atomization energy at 298.15 K (kcal/mol): -1946.5084451491
Atomization enthalpy at 298.15 K (kcal/mol): -1957.770349172
Atomization free energy at 298.15 K (kcal/mol): -1800.8937266811