Molecule SMILES: C1CC11C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.02306, 1.8359, 1.48523
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 928.4462
Zero-point vibrational energy (Hartree): 0.149313
Internal energy at 0 K (Hartree): -401.850558
Internal energy at 298.15 K (Hartree): -401.843878
Enthalpy at 298.15 K (Hartree): -401.842934
Free energy at 298.15 K (Hartree): -401.881249
Heat capacity at 298.15 K (cal/mol K): 28.252
Atomization energy at 0 K (kcal/mol): -1739.616217813
Atomization energy at 298.15 K (kcal/mol): -1751.4227996481
Atomization enthalpy at 298.15 K (kcal/mol): -1761.498711661
Atomization free energy at 298.15 K (kcal/mol): -1615.9975723221