Molecule SMILES: CC12CC1C1OC21
Rotational constants A, B, C (GHz): 5.18851, 2.68292, 2.32003
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 59.75
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 629.4761
Zero-point vibrational energy (Hartree): 0.124496
Internal energy at 0 K (Hartree): -308.439671
Internal energy at 298.15 K (Hartree): -308.433621
Enthalpy at 298.15 K (Hartree): -308.432676
Free energy at 298.15 K (Hartree): -308.469047
Heat capacity at 298.15 K (cal/mol K): 24.01
Atomization energy at 0 K (kcal/mol): -1438.423820484
Atomization energy at 298.15 K (kcal/mol): -1447.9594472481
Atomization enthalpy at 298.15 K (kcal/mol): -1456.256998755
Atomization free energy at 298.15 K (kcal/mol): -1339.227825273