Molecule SMILES: C1CC2(C1)CC23COC3
Rotational constants A, B, C (GHz): 3.13424, 1.14439, 1.14178
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1214.4229
Zero-point vibrational energy (Hartree): 0.182726
Internal energy at 0 K (Hartree): -387.03786
Internal energy at 298.15 K (Hartree): -387.029412
Enthalpy at 298.15 K (Hartree): -387.028468
Free energy at 298.15 K (Hartree): -387.071413
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -2005.4114599611
Atomization energy at 298.15 K (kcal/mol): -2018.7748916251
Atomization enthalpy at 298.15 K (kcal/mol): -2030.629791653
Atomization free energy at 298.15 K (kcal/mol): -1863.8404094891