Molecule SMILES: CCC1C(COC)N1C
Rotational constants A, B, C (GHz): 2.30496, 0.96983, 0.79616
Dipole moment mu (Debye): 2.2646
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1594.9288
Zero-point vibrational energy (Hartree): 0.215056
Internal energy at 0 K (Hartree): -405.503502
Internal energy at 298.15 K (Hartree): -405.492334
Enthalpy at 298.15 K (Hartree): -405.49139
Free energy at 298.15 K (Hartree): -405.540527
Heat capacity at 298.15 K (cal/mol K): 39.461
Atomization energy at 0 K (kcal/mol): -2148.3165945671
Atomization energy at 298.15 K (kcal/mol): -2162.6382324741
Atomization enthalpy at 298.15 K (kcal/mol): -2176.272120517
Atomization free energy at 298.15 K (kcal/mol): -1988.5597057661