Molecule SMILES: CC#CC1C2COCC12
Rotational constants A, B, C (GHz): 3.02952, 1.11187, 1.02224
Dipole moment mu (Debye): 1.2555
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1282.6117
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -385.858059
Internal energy at 298.15 K (Hartree): -385.849153
Enthalpy at 298.15 K (Hartree): -385.848208
Free energy at 298.15 K (Hartree): -385.893128
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -1892.9273341661
Atomization energy at 298.15 K (kcal/mol): -1904.2262612201
Atomization enthalpy at 298.15 K (kcal/mol): -1914.894541729
Atomization free energy at 298.15 K (kcal/mol): -1765.6785491101