Molecule SMILES: CC(C)C1CCOC1=O
Rotational constants A, B, C (GHz): 2.52865, 1.34239, 0.92645
Dipole moment mu (Debye): 4.0679
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1295.5766
Zero-point vibrational energy (Hartree): 0.182791
Internal energy at 0 K (Hartree): -424.286494
Internal energy at 298.15 K (Hartree): -424.277318
Enthalpy at 298.15 K (Hartree): -424.276374
Free energy at 298.15 K (Hartree): -424.320529
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -2024.7556799041
Atomization energy at 298.15 K (kcal/mol): -2037.6616575071
Atomization enthalpy at 298.15 K (kcal/mol): -2049.516557535
Atomization free energy at 298.15 K (kcal/mol): -1883.2310650981