Molecule SMILES: O=CCOC1CC1C#C
Rotational constants A, B, C (GHz): 3.22505, 0.81894, 0.69518
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1573.7076
Zero-point vibrational energy (Hartree): 0.131617
Internal energy at 0 K (Hartree): -421.76612
Internal energy at 298.15 K (Hartree): -421.756462
Enthalpy at 298.15 K (Hartree): -421.755518
Free energy at 298.15 K (Hartree): -421.80224
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1698.9015513661
Atomization energy at 298.15 K (kcal/mol): -1707.950858655
Atomization enthalpy at 298.15 K (kcal/mol): -1717.433774663
Atomization free energy at 298.15 K (kcal/mol): -1585.427216369