Molecule SMILES: OC1C2CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.74816, 1.49958, 1.30938
Dipole moment mu (Debye): 1.824
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1027.4408
Zero-point vibrational energy (Hartree): 0.135554
Internal energy at 0 K (Hartree): -421.770176
Internal energy at 298.15 K (Hartree): -421.762238
Enthalpy at 298.15 K (Hartree): -421.761294
Free energy at 298.15 K (Hartree): -421.80224
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1701.4467278701
Atomization energy at 298.15 K (kcal/mol): -1711.5753506391
Atomization enthalpy at 298.15 K (kcal/mol): -1721.058266647
Atomization free energy at 298.15 K (kcal/mol): -1585.4272163691