Molecule SMILES: OC12CC(O)(C1)C2C#C
Rotational constants A, B, C (GHz): 2.0405, 1.80671, 1.14615
Dipole moment mu (Debye): 2.9641
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0487
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1080.5673
Zero-point vibrational energy (Hartree): 0.133482
Internal energy at 0 K (Hartree): -421.737938
Internal energy at 298.15 K (Hartree): -421.72922
Enthalpy at 298.15 K (Hartree): -421.728276
Free energy at 298.15 K (Hartree): -421.770733
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1681.217092728
Atomization energy at 298.15 K (kcal/mol): -1690.8562584771
Atomization enthalpy at 298.15 K (kcal/mol): -1700.339174485
Atomization free energy at 298.15 K (kcal/mol): -1565.656290306