Molecule SMILES: CC1CN1C1CC1C#C
Rotational constants A, B, C (GHz): 2.19168, 1.46087, 1.1276
Dipole moment mu (Debye): 0.5759
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1182.2132
Zero-point vibrational energy (Hartree): 0.169138
Internal energy at 0 K (Hartree): -365.927411
Internal energy at 298.15 K (Hartree): -365.918126
Enthalpy at 298.15 K (Hartree): -365.917181
Free energy at 298.15 K (Hartree): -365.96128
Heat capacity at 298.15 K (cal/mol K): 35.547
Atomization energy at 0 K (kcal/mol): -1924.175399839
Atomization energy at 298.15 K (kcal/mol): -1936.125053726
Atomization enthalpy at 298.15 K (kcal/mol): -1947.38633024
Atomization free energy at 298.15 K (kcal/mol): -1789.43603985