Molecule SMILES: C1CC23OC2(C1)C1NC31
Rotational constants A, B, C (GHz): 3.24108, 1.67825, 1.63382
Dipole moment mu (Debye): 1.4373
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 914.9868
Zero-point vibrational energy (Hartree): 0.150189
Internal energy at 0 K (Hartree): -401.876988
Internal energy at 298.15 K (Hartree): -401.870349
Enthalpy at 298.15 K (Hartree): -401.869405
Free energy at 298.15 K (Hartree): -401.907643
Heat capacity at 298.15 K (cal/mol K): 27.788
Atomization energy at 0 K (kcal/mol): -1756.201280683
Atomization energy at 298.15 K (kcal/mol): -1768.033590387
Atomization enthalpy at 298.15 K (kcal/mol): -1778.1095024
Atomization free energy at 298.15 K (kcal/mol): -1632.560044868