Molecule SMILES: CC1OCC1C#CC=O
Rotational constants A, B, C (GHz): 3.67663, 0.77971, 0.68793
Dipole moment mu (Debye): 2.8983
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1596.1132
Zero-point vibrational energy (Hartree): 0.133585
Internal energy at 0 K (Hartree): -421.785372
Internal energy at 298.15 K (Hartree): -421.7758
Enthalpy at 298.15 K (Hartree): -421.774856
Free energy at 298.15 K (Hartree): -421.82244
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1710.9823546341
Atomization energy at 298.15 K (kcal/mol): -1720.085627697
Atomization enthalpy at 298.15 K (kcal/mol): -1729.568543705
Atomization free energy at 298.15 K (kcal/mol): -1598.102898169