Molecule SMILES: CC1C2OC1C21CCO1
Rotational constants A, B, C (GHz): 4.262, 1.22225, 1.08042
Dipole moment mu (Debye): 3.3846
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1165.1212
Zero-point vibrational energy (Hartree): 0.158514
Internal energy at 0 K (Hartree): -422.935155
Internal energy at 298.15 K (Hartree): -422.927214
Enthalpy at 298.15 K (Hartree): -422.926269
Free energy at 298.15 K (Hartree): -422.967603
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1804.6299152671
Atomization energy at 298.15 K (kcal/mol): -1816.533760997
Atomization enthalpy at 298.15 K (kcal/mol): -1827.202041506
Atomization free energy at 298.15 K (kcal/mol): -1675.48040545