Molecule SMILES: COC(C)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.76475, 0.97792, 0.8517
Dipole moment mu (Debye): 1.5499
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1493.9437
Zero-point vibrational energy (Hartree): 0.201259
Internal energy at 0 K (Hartree): -425.446445
Internal energy at 298.15 K (Hartree): -425.434769
Enthalpy at 298.15 K (Hartree): -425.433825
Free energy at 298.15 K (Hartree): -425.484044
Heat capacity at 298.15 K (cal/mol K): 40.805
Atomization energy at 0 K (kcal/mol): -2124.7837520491
Atomization energy at 298.15 K (kcal/mol): -2137.8980626401
Atomization enthalpy at 298.15 K (kcal/mol): -2150.938954678
Atomization free energy at 298.15 K (kcal/mol): -1972.124617547