Molecule SMILES: O=C1CC2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.70324, 1.65676, 1.2271
Dipole moment mu (Debye): 3.1761
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1030.6168
Zero-point vibrational energy (Hartree): 0.136274
Internal energy at 0 K (Hartree): -384.667175
Internal energy at 298.15 K (Hartree): -384.659635
Enthalpy at 298.15 K (Hartree): -384.658691
Free energy at 298.15 K (Hartree): -384.698999
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1773.488526124
Atomization energy at 298.15 K (kcal/mol): -1783.867524984
Atomization enthalpy at 298.15 K (kcal/mol): -1793.350440992
Atomization free energy at 298.15 K (kcal/mol): -1657.574436135