Molecule SMILES: OCC12CC(C1)(O2)C#C
Rotational constants A, B, C (GHz): 4.66778, 0.99337, 0.94796
Dipole moment mu (Debye): 2.0133
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1256.8242
Zero-point vibrational energy (Hartree): 0.133752
Internal energy at 0 K (Hartree): -421.719103
Internal energy at 298.15 K (Hartree): -421.710586
Enthalpy at 298.15 K (Hartree): -421.709641
Free energy at 298.15 K (Hartree): -421.752203
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1669.3979607131
Atomization energy at 298.15 K (kcal/mol): -1679.1632557711
Atomization enthalpy at 298.15 K (kcal/mol): -1688.64554427
Atomization free energy at 298.15 K (kcal/mol): -1554.0285485361