Molecule SMILES: CC#CC1OC1CCO
Rotational constants A, B, C (GHz): 2.4503, 0.77097, 0.62292
Dipole moment mu (Debye): 2.4066
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1803.8776
Zero-point vibrational energy (Hartree): 0.156336
Internal energy at 0 K (Hartree): -422.974987
Internal energy at 298.15 K (Hartree): -422.964429
Enthalpy at 298.15 K (Hartree): -422.963485
Free energy at 298.15 K (Hartree): -423.012749
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1829.6248537551
Atomization energy at 298.15 K (kcal/mol): -1839.886508432
Atomization enthalpy at 298.15 K (kcal/mol): -1850.55541645
Atomization free energy at 298.15 K (kcal/mol): -1703.809926764