Molecule SMILES: C1C2CC3OCCC3N12
Rotational constants A, B, C (GHz): 2.98403, 1.7376, 1.43926
Dipole moment mu (Debye): 0.8021
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 975.4812
Zero-point vibrational energy (Hartree): 0.174863
Internal energy at 0 K (Hartree): -403.138886
Internal energy at 298.15 K (Hartree): -403.131934
Enthalpy at 298.15 K (Hartree): -403.13099
Free energy at 298.15 K (Hartree): -403.170118
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1920.2020128511
Atomization energy at 298.15 K (kcal/mol): -1933.615017726
Atomization enthalpy at 298.15 K (kcal/mol): -1944.876921749
Atomization free energy at 298.15 K (kcal/mol): -1783.551887957