Molecule SMILES: CC1OC11C2C3CC1N23
Rotational constants A, B, C (GHz): 3.69842, 1.32804, 1.29435
Dipole moment mu (Debye): 3.1356
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1057.6908
Zero-point vibrational energy (Hartree): 0.147845
Internal energy at 0 K (Hartree): -401.865823
Internal energy at 298.15 K (Hartree): -401.858402
Enthalpy at 298.15 K (Hartree): -401.857458
Free energy at 298.15 K (Hartree): -401.897581
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1749.195142698
Atomization energy at 298.15 K (kcal/mol): -1760.5367403641
Atomization enthalpy at 298.15 K (kcal/mol): -1770.612652377
Atomization free energy at 298.15 K (kcal/mol): -1626.24604931