Molecule SMILES: CN1C2COC3(CC3)C12
Rotational constants A, B, C (GHz): 2.80995, 1.55663, 1.3764
Dipole moment mu (Debye): 0.6324
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1042.2395
Zero-point vibrational energy (Hartree): 0.171417
Internal energy at 0 K (Hartree): -403.103022
Internal energy at 298.15 K (Hartree): -403.094957
Enthalpy at 298.15 K (Hartree): -403.094013
Free energy at 298.15 K (Hartree): -403.135305
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1897.697030075
Atomization energy at 298.15 K (kcal/mol): -1910.4116174331
Atomization enthalpy at 298.15 K (kcal/mol): -1921.673521456
Atomization free energy at 298.15 K (kcal/mol): -1761.70641714