Molecule SMILES: Cc1ccoc1N2CC2
Rotational constants A, B, C (GHz): 2.8959, 1.42718, 1.03975
Dipole moment mu (Debye): 0.6398
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1170.382
Zero-point vibrational energy (Hartree): 0.147903
Internal energy at 0 K (Hartree): -401.949264
Internal energy at 298.15 K (Hartree): -401.940972
Enthalpy at 298.15 K (Hartree): -401.940028
Free energy at 298.15 K (Hartree): -401.982708
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1801.5551211671
Atomization energy at 298.15 K (kcal/mol): -1812.350158494
Atomization enthalpy at 298.15 K (kcal/mol): -1822.426070507
Atomization free energy at 298.15 K (kcal/mol): -1679.664007953