Molecule SMILES: CCC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.25047, 1.27164, 1.08393
Dipole moment mu (Debye): 1.2039
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1155.4944
Zero-point vibrational energy (Hartree): 0.150461
Internal energy at 0 K (Hartree): -384.968072
Internal energy at 298.15 K (Hartree): -384.958498
Enthalpy at 298.15 K (Hartree): -384.957554
Free energy at 298.15 K (Hartree): -385.003088
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1729.1336799681
Atomization energy at 298.15 K (kcal/mol): -1739.1236232481
Atomization enthalpy at 298.15 K (kcal/mol): -1749.20016277
Atomization free energy at 298.15 K (kcal/mol): -1610.722731668