Molecule SMILES: CC1CC(O)CCC1=O
Rotational constants A, B, C (GHz): 2.55797, 1.28014, 0.91974
Dipole moment mu (Debye): 2.9321
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1294.4745
Zero-point vibrational energy (Hartree): 0.182647
Internal energy at 0 K (Hartree): -424.269498
Internal energy at 298.15 K (Hartree): -424.260315
Enthalpy at 298.15 K (Hartree): -424.259371
Free energy at 298.15 K (Hartree): -424.303242
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -2014.0905369401
Atomization energy at 298.15 K (kcal/mol): -2026.99212198
Atomization enthalpy at 298.15 K (kcal/mol): -2038.847022008
Atomization free energy at 298.15 K (kcal/mol): -1872.383317015