Molecule SMILES: C#CCN1CC1C1CC1
Rotational constants A, B, C (GHz): 2.48072, 1.18022, 0.99787
Dipole moment mu (Debye): 1.0465
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1291.4241
Zero-point vibrational energy (Hartree): 0.169518
Internal energy at 0 K (Hartree): -365.923838
Internal energy at 298.15 K (Hartree): -365.914581
Enthalpy at 298.15 K (Hartree): -365.913637
Free energy at 298.15 K (Hartree): -365.958309
Heat capacity at 298.15 K (cal/mol K): 34.82
Atomization energy at 0 K (kcal/mol): -1921.933310182
Atomization energy at 298.15 K (kcal/mol): -1933.900534321
Atomization enthalpy at 298.15 K (kcal/mol): -1945.162438344
Atomization free energy at 298.15 K (kcal/mol): -1787.571710611