Molecule SMILES: CC#CC(C)CC=O
Rotational constants A, B, C (GHz): 5.26504, 0.80432, 0.7326
Dipole moment mu (Debye): 2.8808
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1540.1736
Zero-point vibrational energy (Hartree): 0.14996
Internal energy at 0 K (Hartree): -347.796419
Internal energy at 298.15 K (Hartree): -347.786268
Enthalpy at 298.15 K (Hartree): -347.785323
Free energy at 298.15 K (Hartree): -347.833902
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1758.0957303541
Atomization energy at 298.15 K (kcal/mol): -1767.7242284501
Atomization enthalpy at 298.15 K (kcal/mol): -1777.800140463
Atomization free energy at 298.15 K (kcal/mol): -1641.4888704291