Molecule SMILES: C1NC11CC2CCOC12
Rotational constants A, B, C (GHz): 3.11015, 1.49656, 1.26434
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1059.0154
Zero-point vibrational energy (Hartree): 0.173696
Internal energy at 0 K (Hartree): -403.116141
Internal energy at 298.15 K (Hartree): -403.108676
Enthalpy at 298.15 K (Hartree): -403.107731
Free energy at 298.15 K (Hartree): -403.148126
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1905.9293206461
Atomization energy at 298.15 K (kcal/mol): -1919.0204134041
Atomization enthalpy at 298.15 K (kcal/mol): -1930.281689918
Atomization free energy at 298.15 K (kcal/mol): -1769.751710029