Molecule SMILES: O=C1CC2(CC3OC23)C1
Rotational constants A, B, C (GHz): 4.48342, 1.08981, 1.03356
Dipole moment mu (Debye): 2.9567
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1159.3617
Zero-point vibrational energy (Hartree): 0.134377
Internal energy at 0 K (Hartree): -421.788988
Internal energy at 298.15 K (Hartree): -421.78136
Enthalpy at 298.15 K (Hartree): -421.780416
Free energy at 298.15 K (Hartree): -421.821774
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1713.2514271781
Atomization energy at 298.15 K (kcal/mol): -1723.5745777371
Atomization enthalpy at 298.15 K (kcal/mol): -1733.057493745
Atomization free energy at 298.15 K (kcal/mol): -1597.6849771751