Molecule SMILES: O=C1CC(C=CN1)C#C
Rotational constants A, B, C (GHz): 3.40262, 1.17274, 0.89839
Dipole moment mu (Debye): 2.8066
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1230.1115
Zero-point vibrational energy (Hartree): 0.124866
Internal energy at 0 K (Hartree): -400.762685
Internal energy at 298.15 K (Hartree): -400.7546
Enthalpy at 298.15 K (Hartree): -400.753656
Free energy at 298.15 K (Hartree): -400.795483
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1684.81773937
Atomization energy at 298.15 K (kcal/mol): -1693.965565572
Atomization enthalpy at 298.15 K (kcal/mol): -1702.855485575
Atomization free energy at 298.15 K (kcal/mol): -1575.8922171141