Molecule SMILES: CC#CCC1OC1C=O
Rotational constants A, B, C (GHz): 5.93119, 0.59891, 0.5678
Dipole moment mu (Debye): 2.913
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1913.6469
Zero-point vibrational energy (Hartree): 0.13209
Internal energy at 0 K (Hartree): -421.786056
Internal energy at 298.15 K (Hartree): -421.77599
Enthalpy at 298.15 K (Hartree): -421.775046
Free energy at 298.15 K (Hartree): -421.824164
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1711.41157079
Atomization energy at 298.15 K (kcal/mol): -1720.204854407
Atomization enthalpy at 298.15 K (kcal/mol): -1729.687770415
Atomization free energy at 298.15 K (kcal/mol): -1599.1847236851