Molecule SMILES: C1C2CC11CCOC1O2
Rotational constants A, B, C (GHz): 3.1784, 1.79985, 1.47739
Dipole moment mu (Debye): 3.0217
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 935.0198
Zero-point vibrational energy (Hartree): 0.162512
Internal energy at 0 K (Hartree): -423.000657
Internal energy at 298.15 K (Hartree): -422.993943
Enthalpy at 298.15 K (Hartree): -422.992999
Free energy at 298.15 K (Hartree): -423.031846
Heat capacity at 298.15 K (cal/mol K): 27.694
Atomization energy at 0 K (kcal/mol): -1845.7330097851
Atomization energy at 298.15 K (kcal/mol): -1858.4068090581
Atomization enthalpy at 298.15 K (kcal/mol): -1869.075717076
Atomization free energy at 298.15 K (kcal/mol): -1715.793466137