Molecule SMILES: CC1OC(C)(C=C1)C#C
Rotational constants A, B, C (GHz): 2.95995, 1.19807, 1.15357
Dipole moment mu (Debye): 1.4796
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1196.7464
Zero-point vibrational energy (Hartree): 0.156394
Internal energy at 0 K (Hartree): -385.865984
Internal energy at 298.15 K (Hartree): -385.856664
Enthalpy at 298.15 K (Hartree): -385.855719
Free energy at 298.15 K (Hartree): -385.899855
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1897.9003429911
Atomization energy at 298.15 K (kcal/mol): -1908.939481319
Atomization enthalpy at 298.15 K (kcal/mol): -1919.607761828
Atomization free energy at 298.15 K (kcal/mol): -1769.899802153