Molecule SMILES: CC(CC1CN1C)C#C
Rotational constants A, B, C (GHz): 2.94738, 0.86683, 0.79959
Dipole moment mu (Debye): 0.6795
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1552.4483
Zero-point vibrational energy (Hartree): 0.191708
Internal energy at 0 K (Hartree): -367.14754
Internal energy at 298.15 K (Hartree): -367.137135
Enthalpy at 298.15 K (Hartree): -367.136191
Free energy at 298.15 K (Hartree): -367.1834
Heat capacity at 298.15 K (cal/mol K): 38.467
Atomization energy at 0 K (kcal/mol): -2061.965708586
Atomization energy at 298.15 K (kcal/mol): -2074.9896578811
Atomization enthalpy at 298.15 K (kcal/mol): -2087.437553914
Atomization free energy at 298.15 K (kcal/mol): -1915.1047572441