Molecule SMILES: CCC#CC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.69114, 0.61056, 0.60021
Dipole moment mu (Debye): 4.5888
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1879.3531
Zero-point vibrational energy (Hartree): 0.134518
Internal energy at 0 K (Hartree): -421.830498
Internal energy at 298.15 K (Hartree): -421.821229
Enthalpy at 298.15 K (Hartree): -421.820285
Free energy at 298.15 K (Hartree): -421.867503
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1739.2993257681
Atomization energy at 298.15 K (kcal/mol): -1748.5927340581
Atomization enthalpy at 298.15 K (kcal/mol): -1758.0756500661
Atomization free energy at 298.15 K (kcal/mol): -1626.3803362361