Molecule SMILES: O=C1CC2(OC12)C1CO1
Rotational constants A, B, C (GHz): 5.04626, 1.04112, 0.99885
Dipole moment mu (Debye): 3.1438
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1168.6317
Zero-point vibrational energy (Hartree): 0.110714
Internal energy at 0 K (Hartree): -457.705569
Internal energy at 298.15 K (Hartree): -457.697925
Enthalpy at 298.15 K (Hartree): -457.696981
Free energy at 298.15 K (Hartree): -457.738361
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1524.5720210581
Atomization energy at 298.15 K (kcal/mol): -1533.107398476
Atomization enthalpy at 298.15 K (kcal/mol): -1541.404322474
Atomization free energy at 298.15 K (kcal/mol): -1422.124274209