Molecule SMILES: CC(C#C)C1(O)COC1
Rotational constants A, B, C (GHz): 2.48511, 1.28246, 1.11627
Dipole moment mu (Debye): 0.8999
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1184.9698
Zero-point vibrational energy (Hartree): 0.1561
Internal energy at 0 K (Hartree): -422.966367
Internal energy at 298.15 K (Hartree): -422.956641
Enthalpy at 298.15 K (Hartree): -422.955697
Free energy at 298.15 K (Hartree): -423.000767
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -1824.2157261751
Atomization energy at 298.15 K (kcal/mol): -1834.9994683401
Atomization enthalpy at 298.15 K (kcal/mol): -1845.668376358
Atomization free energy at 298.15 K (kcal/mol): -1696.2911139261