Molecule SMILES: CC#CC1COC1(C)C
Rotational constants A, B, C (GHz): 2.99526, 0.92113, 0.83848
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1510.8023
Zero-point vibrational energy (Hartree): 0.179323
Internal energy at 0 K (Hartree): -387.062934
Internal energy at 298.15 K (Hartree): -387.052272
Enthalpy at 298.15 K (Hartree): -387.051328
Free energy at 298.15 K (Hartree): -387.100628
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -2021.145620627
Atomization energy at 298.15 K (kcal/mol): -2033.1197473651
Atomization enthalpy at 298.15 K (kcal/mol): -2044.974647393
Atomization free energy at 298.15 K (kcal/mol): -1882.173084924