Molecule SMILES: OCC1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.48925, 1.3549, 1.07575
Dipole moment mu (Debye): 2.2546
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1173.8082
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -422.993055
Internal energy at 298.15 K (Hartree): -422.984116
Enthalpy at 298.15 K (Hartree): -422.983172
Free energy at 298.15 K (Hartree): -423.027041
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1840.9626863671
Atomization energy at 298.15 K (kcal/mol): -1852.240278115
Atomization enthalpy at 298.15 K (kcal/mol): -1862.909186133
Atomization free energy at 298.15 K (kcal/mol): -1712.778285392