Molecule SMILES: O=C1C2CC1(CC#C)C2
Rotational constants A, B, C (GHz): 2.87678, 1.28413, 1.11848
Dipole moment mu (Debye): 3.028
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1138.298
Zero-point vibrational energy (Hartree): 0.134789
Internal energy at 0 K (Hartree): -384.62435
Internal energy at 298.15 K (Hartree): -384.616107
Enthalpy at 298.15 K (Hartree): -384.615162
Free energy at 298.15 K (Hartree): -384.657657
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -1746.615453199
Atomization energy at 298.15 K (kcal/mol): -1756.5533132321
Atomization enthalpy at 298.15 K (kcal/mol): -1766.035601731
Atomization free energy at 298.15 K (kcal/mol): -1631.631959057