Molecule SMILES: O=C1CN2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.76286, 1.66378, 1.22882
Dipole moment mu (Debye): 1.8609
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1009.5175
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -400.691559
Internal energy at 298.15 K (Hartree): -400.684169
Enthalpy at 298.15 K (Hartree): -400.683225
Free energy at 298.15 K (Hartree): -400.723295
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1640.185534236
Atomization energy at 298.15 K (kcal/mol): -1649.769479193
Atomization enthalpy at 298.15 K (kcal/mol): -1658.659399196
Atomization free energy at 298.15 K (kcal/mol): -1530.593597422