Molecule SMILES: CC#CCN1C2CC1C2
Rotational constants A, B, C (GHz): 4.54731, 0.7842, 0.75314
Dipole moment mu (Debye): 1.0336
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1606.1007
Zero-point vibrational energy (Hartree): 0.170174
Internal energy at 0 K (Hartree): -365.904084
Internal energy at 298.15 K (Hartree): -365.895006
Enthalpy at 298.15 K (Hartree): -365.894062
Free energy at 298.15 K (Hartree): -365.940352
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1909.537497396
Atomization energy at 298.15 K (kcal/mol): -1921.6170456461
Atomization enthalpy at 298.15 K (kcal/mol): -1932.878949669
Atomization free energy at 298.15 K (kcal/mol): -1776.3035314981