Molecule SMILES: OC1C2OCC(C#C)C12
Rotational constants A, B, C (GHz): 2.55066, 1.62863, 1.31248
Dipole moment mu (Debye): 2.0846
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1010.674
Zero-point vibrational energy (Hartree): 0.135584
Internal energy at 0 K (Hartree): -421.761404
Internal energy at 298.15 K (Hartree): -421.753321
Enthalpy at 298.15 K (Hartree): -421.752377
Free energy at 298.15 K (Hartree): -421.794215
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1695.9422189221
Atomization energy at 298.15 K (kcal/mol): -1705.979852886
Atomization enthalpy at 298.15 K (kcal/mol): -1715.462768894
Atomization free energy at 298.15 K (kcal/mol): -1580.391456644