Molecule SMILES: C1C2CC11COCCN21
Rotational constants A, B, C (GHz): 3.14173, 1.68025, 1.386
Dipole moment mu (Debye): 0.8913
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0979
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 990.7626
Zero-point vibrational energy (Hartree): 0.174031
Internal energy at 0 K (Hartree): -403.070714
Internal energy at 298.15 K (Hartree): -403.063914
Enthalpy at 298.15 K (Hartree): -403.06297
Free energy at 298.15 K (Hartree): -403.101479
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1877.4234693031
Atomization energy at 298.15 K (kcal/mol): -1890.9318555461
Atomization enthalpy at 298.15 K (kcal/mol): -1902.193759569
Atomization free energy at 298.15 K (kcal/mol): -1740.480297706