Molecule SMILES: CC#CC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.3383, 1.0513, 0.92146
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1315.6843
Zero-point vibrational energy (Hartree): 0.133928
Internal energy at 0 K (Hartree): -421.745101
Internal energy at 298.15 K (Hartree): -421.736067
Enthalpy at 298.15 K (Hartree): -421.735123
Free energy at 298.15 K (Hartree): -421.780369
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1685.711939695
Atomization energy at 298.15 K (kcal/mol): -1695.1528126
Atomization enthalpy at 298.15 K (kcal/mol): -1704.635728608
Atomization free energy at 298.15 K (kcal/mol): -1571.70296703