Molecule SMILES: CC1OC(C)C1(O)C#C
Rotational constants A, B, C (GHz): 1.99097, 1.52845, 1.18455
Dipole moment mu (Debye): 2.154
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1164.3875
Zero-point vibrational energy (Hartree): 0.1552
Internal energy at 0 K (Hartree): -422.980084
Internal energy at 298.15 K (Hartree): -422.97002
Enthalpy at 298.15 K (Hartree): -422.969076
Free energy at 298.15 K (Hartree): -423.014703
Heat capacity at 298.15 K (cal/mol K): 37.154
Atomization energy at 0 K (kcal/mol): -1832.823267128
Atomization energy at 298.15 K (kcal/mol): -1843.394911251
Atomization enthalpy at 298.15 K (kcal/mol): -1854.063819269
Atomization free energy at 298.15 K (kcal/mol): -1705.03607935