Molecule SMILES: O=C1CC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.6486, 1.24597, 1.02508
Dipole moment mu (Debye): 2.5401
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1117.5258
Zero-point vibrational energy (Hartree): 0.11158
Internal energy at 0 K (Hartree): -420.595128
Internal energy at 298.15 K (Hartree): -420.587419
Enthalpy at 298.15 K (Hartree): -420.586475
Free energy at 298.15 K (Hartree): -420.627586
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1591.9451523521
Atomization energy at 298.15 K (kcal/mol): -1600.4403691941
Atomization enthalpy at 298.15 K (kcal/mol): -1608.737293192
Atomization free energy at 298.15 K (kcal/mol): -1489.543841169