Molecule SMILES: CC1OC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.20954, 1.5051, 1.13428
Dipole moment mu (Debye): 1.7788
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1132.931
Zero-point vibrational energy (Hartree): 0.132866
Internal energy at 0 K (Hartree): -421.747498
Internal energy at 298.15 K (Hartree): -421.738654
Enthalpy at 298.15 K (Hartree): -421.73771
Free energy at 298.15 K (Hartree): -421.781296
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1687.2160787681
Atomization energy at 298.15 K (kcal/mol): -1696.776178383
Atomization enthalpy at 298.15 K (kcal/mol): -1706.259094391
Atomization free energy at 298.15 K (kcal/mol): -1572.2846678731