Molecule SMILES: CC12NC1C1(C)OCC21
Rotational constants A, B, C (GHz): 2.78497, 1.52889, 1.35868
Dipole moment mu (Debye): 3.1505
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1063.4103
Zero-point vibrational energy (Hartree): 0.170335
Internal energy at 0 K (Hartree): -403.082229
Internal energy at 298.15 K (Hartree): -403.073945
Enthalpy at 298.15 K (Hartree): -403.073001
Free energy at 298.15 K (Hartree): -403.114412
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1884.649235438
Atomization energy at 298.15 K (kcal/mol): -1897.226398325
Atomization enthalpy at 298.15 K (kcal/mol): -1908.488302348
Atomization free energy at 298.15 K (kcal/mol): -1748.5958716031