Molecule SMILES: CC1C2C3OCCC3N12
Rotational constants A, B, C (GHz): 2.63962, 1.68997, 1.55461
Dipole moment mu (Debye): 1.0017
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 981.9752
Zero-point vibrational energy (Hartree): 0.173302
Internal energy at 0 K (Hartree): -403.094355
Internal energy at 298.15 K (Hartree): -403.086825
Enthalpy at 298.15 K (Hartree): -403.085881
Free energy at 298.15 K (Hartree): -403.126007
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1892.2584095721
Atomization energy at 298.15 K (kcal/mol): -1905.308714245
Atomization enthalpy at 298.15 K (kcal/mol): -1916.570618268
Atomization free energy at 298.15 K (kcal/mol): -1755.871838458