Molecule SMILES: O=C1CC2OC2C1C#C
Rotational constants A, B, C (GHz): 2.56402, 1.68287, 1.15047
Dipole moment mu (Debye): 3.1893
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1033.5018
Zero-point vibrational energy (Hartree): 0.111123
Internal energy at 0 K (Hartree): -420.596446
Internal energy at 298.15 K (Hartree): -420.588686
Enthalpy at 298.15 K (Hartree): -420.587742
Free energy at 298.15 K (Hartree): -420.62914
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1592.7722092141
Atomization energy at 298.15 K (kcal/mol): -1601.2354230971
Atomization enthalpy at 298.15 K (kcal/mol): -1609.532347095
Atomization free energy at 298.15 K (kcal/mol): -1490.5189901551