Molecule SMILES: CC1(CCOC1=O)C
Rotational constants A, B, C (GHz): 2.60163, 2.24607, 1.65898
Dipole moment mu (Debye): 4.1402
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 871.0595
Zero-point vibrational energy (Hartree): 0.153994
Internal energy at 0 K (Hartree): -384.999675
Internal energy at 298.15 K (Hartree): -384.991669
Enthalpy at 298.15 K (Hartree): -384.990725
Free energy at 298.15 K (Hartree): -385.031656
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1748.9648468951
Atomization energy at 298.15 K (kcal/mol): -1759.9387242871
Atomization enthalpy at 298.15 K (kcal/mol): -1770.015263809
Atomization free energy at 298.15 K (kcal/mol): -1628.6494087801