Molecule SMILES: CC1N2CC(O)C12C#C
Rotational constants A, B, C (GHz): 2.28846, 1.45111, 1.23767
Dipole moment mu (Debye): 1.6962
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1113.5097
Zero-point vibrational energy (Hartree): 0.145796
Internal energy at 0 K (Hartree): -401.865449
Internal energy at 298.15 K (Hartree): -401.85644
Enthalpy at 298.15 K (Hartree): -401.855496
Free energy at 298.15 K (Hartree): -401.898634
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1748.960454332
Atomization energy at 298.15 K (kcal/mol): -1759.3055677061
Atomization enthalpy at 298.15 K (kcal/mol): -1769.381479719
Atomization free energy at 298.15 K (kcal/mol): -1626.906816287