Molecule SMILES: CCOC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.8972, 1.00409, 0.95419
Dipole moment mu (Debye): 0.9664
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1378.3398
Zero-point vibrational energy (Hartree): 0.2071
Internal energy at 0 K (Hartree): -388.283536
Internal energy at 298.15 K (Hartree): -388.274814
Enthalpy at 298.15 K (Hartree): -388.27387
Free energy at 298.15 K (Hartree): -388.317293
Heat capacity at 298.15 K (cal/mol K): 34.154
Atomization energy at 0 K (kcal/mol): -2159.2327411311
Atomization energy at 298.15 K (kcal/mol): -2174.201340817
Atomization enthalpy at 298.15 K (kcal/mol): -2187.242232855
Atomization free energy at 298.15 K (kcal/mol): -2004.418740723