Molecule SMILES: CCC1(O)COC1C#C
Rotational constants A, B, C (GHz): 2.23951, 1.30773, 1.08782
Dipole moment mu (Debye): 2.7428
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1219.1007
Zero-point vibrational energy (Hartree): 0.155798
Internal energy at 0 K (Hartree): -422.969168
Internal energy at 298.15 K (Hartree): -422.95927
Enthalpy at 298.15 K (Hartree): -422.958326
Free energy at 298.15 K (Hartree): -423.00397
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -1825.9733788841
Atomization energy at 298.15 K (kcal/mol): -1836.649189501
Atomization enthalpy at 298.15 K (kcal/mol): -1847.318097519
Atomization free energy at 298.15 K (kcal/mol): -1698.301025253