Molecule SMILES: CC(C)(CC#C)OC
Rotational constants A, B, C (GHz): 2.93241, 1.45789, 1.26246
Dipole moment mu (Debye): 1.5577
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1086.1225
Zero-point vibrational energy (Hartree): 0.172745
Internal energy at 0 K (Hartree): -348.967676
Internal energy at 298.15 K (Hartree): -348.95762
Enthalpy at 298.15 K (Hartree): -348.956676
Free energy at 298.15 K (Hartree): -349.002086
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1865.218419253
Atomization energy at 298.15 K (kcal/mol): -1876.683636192
Atomization enthalpy at 298.15 K (kcal/mol): -1887.946167724
Atomization free energy at 298.15 K (kcal/mol): -1733.312262399