Molecule SMILES: C#CC1OC2CCC2=C1
Rotational constants A, B, C (GHz): 3.93814, 1.15605, 1.08878
Dipole moment mu (Debye): 1.7276
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1157.5437
Zero-point vibrational energy (Hartree): 0.135466
Internal energy at 0 K (Hartree): -384.619716
Internal energy at 298.15 K (Hartree): -384.611948
Enthalpy at 298.15 K (Hartree): -384.611004
Free energy at 298.15 K (Hartree): -384.652215
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1743.707576493
Atomization energy at 298.15 K (kcal/mol): -1753.943503301
Atomization enthalpy at 298.15 K (kcal/mol): -1763.426419309
Atomization free energy at 298.15 K (kcal/mol): -1628.217055079