Molecule SMILES: CCOC1C(O)C1C#C
Rotational constants A, B, C (GHz): 2.40433, 1.13273, 0.99124
Dipole moment mu (Debye): 0.8001
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1316.3345
Zero-point vibrational energy (Hartree): 0.155506
Internal energy at 0 K (Hartree): -422.960878
Internal energy at 298.15 K (Hartree): -422.950661
Enthalpy at 298.15 K (Hartree): -422.949717
Free energy at 298.15 K (Hartree): -422.996515
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -1820.771329274
Atomization energy at 298.15 K (kcal/mol): -1831.2469645201
Atomization enthalpy at 298.15 K (kcal/mol): -1841.915872538
Atomization free energy at 298.15 K (kcal/mol): -1693.622945658