Molecule SMILES: CCC#CC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.74697, 0.86579, 0.71261
Dipole moment mu (Debye): 2.3099
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1613.4056
Zero-point vibrational energy (Hartree): 0.132427
Internal energy at 0 K (Hartree): -421.785076
Internal energy at 298.15 K (Hartree): -421.775267
Enthalpy at 298.15 K (Hartree): -421.774323
Free energy at 298.15 K (Hartree): -421.822028
Heat capacity at 298.15 K (cal/mol K): 33.722
Atomization energy at 0 K (kcal/mol): -1710.7966119701
Atomization energy at 298.15 K (kcal/mol): -1719.7511654001
Atomization enthalpy at 298.15 K (kcal/mol): -1729.234081408
Atomization free energy at 298.15 K (kcal/mol): -1597.8443644611