Molecule SMILES: O=CC12CCOC1CN2
Rotational constants A, B, C (GHz): 2.468, 1.63189, 1.29411
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1028.9864
Zero-point vibrational energy (Hartree): 0.148904
Internal energy at 0 K (Hartree): -439.074295
Internal energy at 298.15 K (Hartree): -439.06654
Enthalpy at 298.15 K (Hartree): -439.065596
Free energy at 298.15 K (Hartree): -439.106776
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1743.3373461831
Atomization energy at 298.15 K (kcal/mol): -1754.4687283341
Atomization enthalpy at 298.15 K (kcal/mol): -1764.544640347
Atomization free energy at 298.15 K (kcal/mol): -1620.58591813