Molecule SMILES: CCC1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.10254, 1.34992, 1.10412
Dipole moment mu (Debye): 2.2297
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1097.5182
Zero-point vibrational energy (Hartree): 0.15209
Internal energy at 0 K (Hartree): -384.94921
Internal energy at 298.15 K (Hartree): -384.940402
Enthalpy at 298.15 K (Hartree): -384.939457
Free energy at 298.15 K (Hartree): -384.98275
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1717.2976052101
Atomization energy at 298.15 K (kcal/mol): -1727.7682203841
Atomization enthalpy at 298.15 K (kcal/mol): -1737.844132397
Atomization free energy at 298.15 K (kcal/mol): -1597.9604536261