Molecule SMILES: CC12CC1C1CCOC21
Rotational constants A, B, C (GHz): 3.11585, 1.49099, 1.29588
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1078.9113
Zero-point vibrational energy (Hartree): 0.184351
Internal energy at 0 K (Hartree): -387.069013
Internal energy at 298.15 K (Hartree): -387.061025
Enthalpy at 298.15 K (Hartree): -387.060081
Free energy at 298.15 K (Hartree): -387.101419
Heat capacity at 298.15 K (cal/mol K): 31.578
Atomization energy at 0 K (kcal/mol): -2024.960247838
Atomization energy at 298.15 K (kcal/mol): -2038.6123336421
Atomization enthalpy at 298.15 K (kcal/mol): -2050.46723367
Atomization free energy at 298.15 K (kcal/mol): -1882.6694445431