Molecule SMILES: C#CC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.35169, 1.37224, 1.07987
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1106.9556
Zero-point vibrational energy (Hartree): 0.136216
Internal energy at 0 K (Hartree): -384.647415
Internal energy at 298.15 K (Hartree): -384.639697
Enthalpy at 298.15 K (Hartree): -384.638753
Free energy at 298.15 K (Hartree): -384.679538
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1761.0889482841
Atomization energy at 298.15 K (kcal/mol): -1771.3562505421
Atomization enthalpy at 298.15 K (kcal/mol): -1780.83916655
Atomization free energy at 298.15 K (kcal/mol): -1645.3624834861