Molecule SMILES: CC1(O)CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.16831, 1.5, 1.37926
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1082.1191
Zero-point vibrational energy (Hartree): 0.155349
Internal energy at 0 K (Hartree): -422.981429
Internal energy at 298.15 K (Hartree): -422.971601
Enthalpy at 298.15 K (Hartree): -422.970657
Free energy at 298.15 K (Hartree): -423.015171
Heat capacity at 298.15 K (cal/mol K): 37.858
Atomization energy at 0 K (kcal/mol): -1833.6672667331
Atomization energy at 298.15 K (kcal/mol): -1844.3870029801
Atomization enthalpy at 298.15 K (kcal/mol): -1855.055910998
Atomization free energy at 298.15 K (kcal/mol): -1705.3297535621