Molecule SMILES: CC#CC1(C)C2COC12
Rotational constants A, B, C (GHz): 2.49966, 1.21921, 0.93682
Dipole moment mu (Debye): 1.5116
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1329.1315
Zero-point vibrational energy (Hartree): 0.157117
Internal energy at 0 K (Hartree): -385.822512
Internal energy at 298.15 K (Hartree): -385.813031
Enthalpy at 298.15 K (Hartree): -385.812087
Free energy at 298.15 K (Hartree): -385.857962
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1870.6212717431
Atomization energy at 298.15 K (kcal/mol): -1881.5593811221
Atomization enthalpy at 298.15 K (kcal/mol): -1892.22828914
Atomization free energy at 298.15 K (kcal/mol): -1743.6115676161