Molecule SMILES: CC1C2OCC12C1CO1
Rotational constants A, B, C (GHz): 2.90562, 1.29096, 1.10667
Dipole moment mu (Debye): 1.9227
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1163.2802
Zero-point vibrational energy (Hartree): 0.158553
Internal energy at 0 K (Hartree): -422.95538
Internal energy at 298.15 K (Hartree): -422.947005
Enthalpy at 298.15 K (Hartree): -422.94606
Free energy at 298.15 K (Hartree): -422.98858
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1817.3212847921
Atomization energy at 298.15 K (kcal/mol): -1828.952791616
Atomization enthalpy at 298.15 K (kcal/mol): -1839.621072125
Atomization free energy at 298.15 K (kcal/mol): -1688.643661743