Molecule SMILES: O=C1C2CC(C2)C1C#C
Rotational constants A, B, C (GHz): 2.68347, 1.61787, 1.24479
Dipole moment mu (Debye): 3.1277
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1030.7278
Zero-point vibrational energy (Hartree): 0.136599
Internal energy at 0 K (Hartree): -384.662077
Internal energy at 298.15 K (Hartree): -384.654586
Enthalpy at 298.15 K (Hartree): -384.653642
Free energy at 298.15 K (Hartree): -384.694018
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1770.2894852421
Atomization energy at 298.15 K (kcal/mol): -1780.699232043
Atomization enthalpy at 298.15 K (kcal/mol): -1790.182148051
Atomization free energy at 298.15 K (kcal/mol): -1654.4488138061