Molecule SMILES: CCC12CCN1C2C#C
Rotational constants A, B, C (GHz): 2.47702, 1.32709, 1.0866
Dipole moment mu (Debye): 1.6326
Isotropic polarizability alpha (Bohr^3): 85.6
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1220.6775
Zero-point vibrational energy (Hartree): 0.16969
Internal energy at 0 K (Hartree): -365.940342
Internal energy at 298.15 K (Hartree): -365.931198
Enthalpy at 298.15 K (Hartree): -365.930254
Free energy at 298.15 K (Hartree): -365.974179
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1932.289718718
Atomization energy at 298.15 K (kcal/mol): -1944.3278513741
Atomization enthalpy at 298.15 K (kcal/mol): -1955.589755397
Atomization free energy at 298.15 K (kcal/mol): -1797.5302784411