Molecule SMILES: CC#CC1(OCCO1)C
Rotational constants A, B, C (GHz): 2.54361, 1.14536, 0.98645
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1325.1604
Zero-point vibrational energy (Hartree): 0.157082
Internal energy at 0 K (Hartree): -423.007122
Internal energy at 298.15 K (Hartree): -422.997148
Enthalpy at 298.15 K (Hartree): -422.996204
Free energy at 298.15 K (Hartree): -423.044388
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1849.7898554701
Atomization energy at 298.15 K (kcal/mol): -1860.417975403
Atomization enthalpy at 298.15 K (kcal/mol): -1871.086883421
Atomization free energy at 298.15 K (kcal/mol): -1723.6636840151