Molecule SMILES: CC12OC3C(C13)C2C#C
Rotational constants A, B, C (GHz): 2.69748, 1.66133, 1.35035
Dipole moment mu (Debye): 1.8668
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1001.1319
Zero-point vibrational energy (Hartree): 0.134142
Internal energy at 0 K (Hartree): -384.592609
Internal energy at 298.15 K (Hartree): -384.584744
Enthalpy at 298.15 K (Hartree): -384.5838
Free energy at 298.15 K (Hartree): -384.624668
Heat capacity at 298.15 K (cal/mol K): 31.107
Atomization energy at 0 K (kcal/mol): -1726.69769003
Atomization energy at 298.15 K (kcal/mol): -1736.872748465
Atomization enthalpy at 298.15 K (kcal/mol): -1746.355664473
Atomization free energy at 298.15 K (kcal/mol): -1610.931064656