Molecule SMILES: CC#CCC1(COC1)O
Rotational constants A, B, C (GHz): 3.7925, 0.80793, 0.78314
Dipole moment mu (Debye): 2.8882
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1547.4864
Zero-point vibrational energy (Hartree): 0.156752
Internal energy at 0 K (Hartree): -422.980399
Internal energy at 298.15 K (Hartree): -422.970385
Enthalpy at 298.15 K (Hartree): -422.969441
Free energy at 298.15 K (Hartree): -423.016937
Heat capacity at 298.15 K (cal/mol K): 35.195
Atomization energy at 0 K (kcal/mol): -1833.020932463
Atomization energy at 298.15 K (kcal/mol): -1843.6239520361
Atomization enthalpy at 298.15 K (kcal/mol): -1854.2928600541
Atomization free energy at 298.15 K (kcal/mol): -1706.437934456