Molecule SMILES: OC1CC(CC=C1)C#C
Rotational constants A, B, C (GHz): 2.38076, 1.36289, 1.12099
Dipole moment mu (Debye): 1.924
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1168.0211
Zero-point vibrational energy (Hartree): 0.159434
Internal energy at 0 K (Hartree): -385.868563
Internal energy at 298.15 K (Hartree): -385.859912
Enthalpy at 298.15 K (Hartree): -385.858967
Free energy at 298.15 K (Hartree): -385.901651
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1899.518688702
Atomization energy at 298.15 K (kcal/mol): -1910.977630551
Atomization enthalpy at 298.15 K (kcal/mol): -1921.64591106
Atomization free energy at 298.15 K (kcal/mol): -1771.0268083171