Molecule SMILES: C1CC23NC4C2OCC134
Rotational constants A, B, C (GHz): 2.8611, 2.11889, 1.66079
Dipole moment mu (Debye): 2.3931
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 865.1575
Zero-point vibrational energy (Hartree): 0.149967
Internal energy at 0 K (Hartree): -401.815218
Internal energy at 298.15 K (Hartree): -401.808896
Enthalpy at 298.15 K (Hartree): -401.807952
Free energy at 298.15 K (Hartree): -401.845428
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1717.4400497531
Atomization energy at 298.15 K (kcal/mol): -1729.4712798101
Atomization enthalpy at 298.15 K (kcal/mol): -1739.547191823
Atomization free energy at 298.15 K (kcal/mol): -1593.5195724331