Molecule SMILES: OC1C2(O)CCC12C#C
Rotational constants A, B, C (GHz): 2.18335, 1.42354, 1.29634
Dipole moment mu (Debye): 1.8782
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1092.1637
Zero-point vibrational energy (Hartree): 0.133605
Internal energy at 0 K (Hartree): -421.757098
Internal energy at 298.15 K (Hartree): -421.74815
Enthalpy at 298.15 K (Hartree): -421.747206
Free energy at 298.15 K (Hartree): -421.790183
Heat capacity at 298.15 K (cal/mol K): 34.372
Atomization energy at 0 K (kcal/mol): -1693.240165168
Atomization energy at 298.15 K (kcal/mol): -1702.735003847
Atomization enthalpy at 298.15 K (kcal/mol): -1712.217919855
Atomization free energy at 298.15 K (kcal/mol): -1577.861340356