Molecule SMILES: CC1(C)OC(C=C1)C#C
Rotational constants A, B, C (GHz): 3.19196, 1.1901, 1.09731
Dipole moment mu (Debye): 1.5675
Isotropic polarizability alpha (Bohr^3): 83.2
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1201.8206
Zero-point vibrational energy (Hartree): 0.156419
Internal energy at 0 K (Hartree): -385.864895
Internal energy at 298.15 K (Hartree): -385.855619
Enthalpy at 298.15 K (Hartree): -385.854675
Free energy at 298.15 K (Hartree): -385.898819
Heat capacity at 298.15 K (cal/mol K): 35.368
Atomization energy at 0 K (kcal/mol): -1897.21698569
Atomization energy at 298.15 K (kcal/mol): -1908.283734414
Atomization enthalpy at 298.15 K (kcal/mol): -1918.952642432
Atomization free energy at 298.15 K (kcal/mol): -1769.249702829