Molecule SMILES: CC#CC1C2COC12
Rotational constants A, B, C (GHz): 4.83398, 1.21834, 1.13454
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1102.0694
Zero-point vibrational energy (Hartree): 0.129543
Internal energy at 0 K (Hartree): -346.530283
Internal energy at 298.15 K (Hartree): -346.522349
Enthalpy at 298.15 K (Hartree): -346.521405
Free energy at 298.15 K (Hartree): -346.563995
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1591.435615044
Atomization energy at 298.15 K (kcal/mol): -1600.6781951051
Atomization enthalpy at 298.15 K (kcal/mol): -1609.568742617
Atomization free energy at 298.15 K (kcal/mol): -1485.833380452