Molecule SMILES: CC1CCOC2CC12O
Rotational constants A, B, C (GHz): 2.13859, 1.7668, 1.21019
Dipole moment mu (Debye): 2.0415
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1108.7525
Zero-point vibrational energy (Hartree): 0.182567
Internal energy at 0 K (Hartree): -424.216733
Internal energy at 298.15 K (Hartree): -424.208007
Enthalpy at 298.15 K (Hartree): -424.207062
Free energy at 298.15 K (Hartree): -424.249497
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1980.980024555
Atomization energy at 298.15 K (kcal/mol): -1994.168381208
Atomization enthalpy at 298.15 K (kcal/mol): -2006.0226537271
Atomization free energy at 298.15 K (kcal/mol): -1838.65784581