Molecule SMILES: CN1CC23OCC2CC13
Rotational constants A, B, C (GHz): 3.53937, 1.4564, 1.21452
Dipole moment mu (Debye): 2.0938
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1076.6452
Zero-point vibrational energy (Hartree): 0.171472
Internal energy at 0 K (Hartree): -403.074237
Internal energy at 298.15 K (Hartree): -403.066366
Enthalpy at 298.15 K (Hartree): -403.065422
Free energy at 298.15 K (Hartree): -403.106506
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1879.63418351
Atomization energy at 298.15 K (kcal/mol): -1892.470507614
Atomization enthalpy at 298.15 K (kcal/mol): -1903.732411637
Atomization free energy at 298.15 K (kcal/mol): -1743.634785449