Molecule SMILES: OCC#CC1C2CC1O2
Rotational constants A, B, C (GHz): 5.17702, 0.71576, 0.67696
Dipole moment mu (Debye): 2.803
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1641.0547
Zero-point vibrational energy (Hartree): 0.134546
Internal energy at 0 K (Hartree): -421.709063
Internal energy at 298.15 K (Hartree): -421.700354
Enthalpy at 298.15 K (Hartree): -421.69941
Free energy at 298.15 K (Hartree): -421.744933
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1663.0977703531
Atomization energy at 298.15 K (kcal/mol): -1672.7425836831
Atomization enthalpy at 298.15 K (kcal/mol): -1682.225499691
Atomization free energy at 298.15 K (kcal/mol): -1549.466558106