Molecule SMILES: CCC1NC1(C)COC
Rotational constants A, B, C (GHz): 2.56868, 0.91802, 0.75351
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1655.3407
Zero-point vibrational energy (Hartree): 0.215354
Internal energy at 0 K (Hartree): -405.524278
Internal energy at 298.15 K (Hartree): -405.51313
Enthalpy at 298.15 K (Hartree): -405.512185
Free energy at 298.15 K (Hartree): -405.560949
Heat capacity at 298.15 K (cal/mol K): 39.851
Atomization energy at 0 K (kcal/mol): -2161.353721551
Atomization energy at 298.15 K (kcal/mol): -2175.6879096381
Atomization enthalpy at 298.15 K (kcal/mol): -2189.321170172
Atomization free energy at 298.15 K (kcal/mol): -2001.374694564