Molecule SMILES: C1CC1N1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.72721, 1.04615, 1.02462
Dipole moment mu (Debye): 1.4168
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1197.4879
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -401.802267
Internal energy at 298.15 K (Hartree): -401.795141
Enthalpy at 298.15 K (Hartree): -401.794196
Free energy at 298.15 K (Hartree): -401.83411
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1709.313180694
Atomization energy at 298.15 K (kcal/mol): -1720.8398935151
Atomization enthalpy at 298.15 K (kcal/mol): -1730.915178019
Atomization free energy at 298.15 K (kcal/mol): -1586.417425571