Molecule SMILES: CC12CC3C(COC1)N23
Rotational constants A, B, C (GHz): 2.61739, 1.92208, 1.46449
Dipole moment mu (Debye): 0.5533
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 972.4129
Zero-point vibrational energy (Hartree): 0.173035
Internal energy at 0 K (Hartree): -403.113861
Internal energy at 298.15 K (Hartree): -403.106435
Enthalpy at 298.15 K (Hartree): -403.105491
Free energy at 298.15 K (Hartree): -403.145119
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1904.4986001261
Atomization energy at 298.15 K (kcal/mol): -1917.6141657351
Atomization enthalpy at 298.15 K (kcal/mol): -1928.876069758
Atomization free energy at 298.15 K (kcal/mol): -1767.8647904661