Molecule SMILES: CCC1NC11CCOC1
Rotational constants A, B, C (GHz): 4.17931, 0.90272, 0.83207
Dipole moment mu (Debye): 1.5448
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1478.1967
Zero-point vibrational energy (Hartree): 0.19514
Internal energy at 0 K (Hartree): -404.331689
Internal energy at 298.15 K (Hartree): -404.322526
Enthalpy at 298.15 K (Hartree): -404.321582
Free energy at 298.15 K (Hartree): -404.366357
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -2040.845010664
Atomization energy at 298.15 K (kcal/mol): -2054.647698628
Atomization enthalpy at 298.15 K (kcal/mol): -2067.095594661
Atomization free energy at 298.15 K (kcal/mol): -1892.980044922