Molecule SMILES: OC1CCC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.98909, 1.15006, 1.00781
Dipole moment mu (Debye): 1.6057
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1176.6847
Zero-point vibrational energy (Hartree): 0.135156
Internal energy at 0 K (Hartree): -421.783433
Internal energy at 298.15 K (Hartree): -421.775212
Enthalpy at 298.15 K (Hartree): -421.774268
Free energy at 298.15 K (Hartree): -421.816074
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1709.7656146831
Atomization energy at 298.15 K (kcal/mol): -1719.716652405
Atomization enthalpy at 298.15 K (kcal/mol): -1729.199568413
Atomization free energy at 298.15 K (kcal/mol): -1594.108175875