Molecule SMILES: CC12NC1C1CC2(C)O1
Rotational constants A, B, C (GHz): 2.30233, 2.05802, 1.49356
Dipole moment mu (Debye): 1.4522
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 978.2195
Zero-point vibrational energy (Hartree): 0.171288
Internal energy at 0 K (Hartree): -403.095095
Internal energy at 298.15 K (Hartree): -403.087184
Enthalpy at 298.15 K (Hartree): -403.086239
Free energy at 298.15 K (Hartree): -403.126769
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1892.7227662321
Atomization energy at 298.15 K (kcal/mol): -1905.533989976
Atomization enthalpy at 298.15 K (kcal/mol): -1916.79526649
Atomization free energy at 298.15 K (kcal/mol): -1756.3500003161