Molecule SMILES: O=C1OCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.3577, 1.2946, 0.97123
Dipole moment mu (Debye): 4.6863
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1119.738
Zero-point vibrational energy (Hartree): 0.087911
Internal energy at 0 K (Hartree): -456.56849
Internal energy at 298.15 K (Hartree): -456.560593
Enthalpy at 298.15 K (Hartree): -456.559649
Free energy at 298.15 K (Hartree): -456.601504
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1438.8963347611
Atomization energy at 298.15 K (kcal/mol): -1445.4958469141
Atomization enthalpy at 298.15 K (kcal/mol): -1452.606778902
Atomization free energy at 298.15 K (kcal/mol): -1349.9588566821