Molecule SMILES: CC1OC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.52138, 1.4445, 1.37547
Dipole moment mu (Debye): 2.5353
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1015.7607
Zero-point vibrational energy (Hartree): 0.159954
Internal energy at 0 K (Hartree): -422.907911
Internal energy at 298.15 K (Hartree): -422.900663
Enthalpy at 298.15 K (Hartree): -422.899719
Free energy at 298.15 K (Hartree): -422.939133
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1787.5340600711
Atomization energy at 298.15 K (kcal/mol): -1799.872769538
Atomization enthalpy at 298.15 K (kcal/mol): -1810.541677556
Atomization free energy at 298.15 K (kcal/mol): -1657.6152242201