Molecule SMILES: C#CCN1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.27241, 1.18521, 1.10695
Dipole moment mu (Debye): 1.1926
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1131.7373
Zero-point vibrational energy (Hartree): 0.147395
Internal energy at 0 K (Hartree): -364.696534
Internal energy at 298.15 K (Hartree): -364.6889
Enthalpy at 298.15 K (Hartree): -364.687956
Free energy at 298.15 K (Hartree): -364.729038
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1779.64062436
Atomization energy at 298.15 K (kcal/mol): -1790.849190118
Atomization enthalpy at 298.15 K (kcal/mol): -1800.925102131
Atomization free energy at 298.15 K (kcal/mol): -1657.415676358