Molecule SMILES: CC1CC1(O)C#C
Rotational constants A, B, C (GHz): 4.87968, 1.89158, 1.73055
Dipole moment mu (Debye): 1.0721
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 783.4888
Zero-point vibrational energy (Hartree): 0.122415
Internal energy at 0 K (Hartree): -308.468407
Internal energy at 298.15 K (Hartree): -308.460624
Enthalpy at 298.15 K (Hartree): -308.45968
Free energy at 298.15 K (Hartree): -308.499657
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1456.4559191081
Atomization energy at 298.15 K (kcal/mol): -1464.904072775
Atomization enthalpy at 298.15 K (kcal/mol): -1473.202251791
Atomization free energy at 298.15 K (kcal/mol): -1358.4358757631