Molecule SMILES: CC(=O)C#CCC1CO1
Rotational constants A, B, C (GHz): 4.76174, 0.60408, 0.55351
Dipole moment mu (Debye): 3.8093
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1943.0106
Zero-point vibrational energy (Hartree): 0.132645
Internal energy at 0 K (Hartree): -421.791412
Internal energy at 298.15 K (Hartree): -421.781518
Enthalpy at 298.15 K (Hartree): -421.780573
Free energy at 298.15 K (Hartree): -421.829106
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1714.7725089941
Atomization energy at 298.15 K (kcal/mol): -1723.673724159
Atomization enthalpy at 298.15 K (kcal/mol): -1733.156012658
Atomization free energy at 298.15 K (kcal/mol): -1602.2858731631