Molecule SMILES: CC12CC1CCCOC2
Rotational constants A, B, C (GHz): 2.35514, 1.57765, 1.17608
Dipole moment mu (Debye): 1.1657
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1165.8597
Zero-point vibrational energy (Hartree): 0.207878
Internal energy at 0 K (Hartree): -388.290201
Internal energy at 298.15 K (Hartree): -388.281738
Enthalpy at 298.15 K (Hartree): -388.280794
Free energy at 298.15 K (Hartree): -388.322577
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -2163.4150886161
Atomization energy at 298.15 K (kcal/mol): -2178.5462131331
Atomization enthalpy at 298.15 K (kcal/mol): -2191.587105171
Atomization free energy at 298.15 K (kcal/mol): -2007.7344982791