Molecule SMILES: CC1OC11COC1C#C
Rotational constants A, B, C (GHz): 2.47143, 1.32867, 1.05697
Dipole moment mu (Debye): 2.0586
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1186.55
Zero-point vibrational energy (Hartree): 0.132855
Internal energy at 0 K (Hartree): -421.747696
Internal energy at 298.15 K (Hartree): -421.73878
Enthalpy at 298.15 K (Hartree): -421.737836
Free energy at 298.15 K (Hartree): -421.781561
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1687.3403255501
Atomization energy at 298.15 K (kcal/mol): -1696.855244517
Atomization enthalpy at 298.15 K (kcal/mol): -1706.338160525
Atomization free energy at 298.15 K (kcal/mol): -1572.4509577581