Molecule SMILES: CC12OC1C(C#C)C2O
Rotational constants A, B, C (GHz): 3.27421, 1.31294, 1.12513
Dipole moment mu (Debye): 2.0836
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1116.4835
Zero-point vibrational energy (Hartree): 0.133169
Internal energy at 0 K (Hartree): -421.756459
Internal energy at 298.15 K (Hartree): -421.74759
Enthalpy at 298.15 K (Hartree): -421.746646
Free energy at 298.15 K (Hartree): -421.78977
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -1692.8391869171
Atomization energy at 298.15 K (kcal/mol): -1702.3835988071
Atomization enthalpy at 298.15 K (kcal/mol): -1711.866514815
Atomization free energy at 298.15 K (kcal/mol): -1577.6021791391