Molecule SMILES: CC1C2OCC3NC3C12
Rotational constants A, B, C (GHz): 2.59672, 1.71011, 1.45362
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1006.6671
Zero-point vibrational energy (Hartree): 0.173305
Internal energy at 0 K (Hartree): -403.106091
Internal energy at 298.15 K (Hartree): -403.098408
Enthalpy at 298.15 K (Hartree): -403.097464
Free energy at 298.15 K (Hartree): -403.137896
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1899.6228551961
Atomization energy at 298.15 K (kcal/mol): -1912.577150992
Atomization enthalpy at 298.15 K (kcal/mol): -1923.839055015
Atomization free energy at 298.15 K (kcal/mol): -1763.332292959