Molecule SMILES: CC1(C)C2C3OCC3N12
Rotational constants A, B, C (GHz): 3.24072, 1.49805, 1.32402
Dipole moment mu (Debye): 0.184
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1047.8196
Zero-point vibrational energy (Hartree): 0.170904
Internal energy at 0 K (Hartree): -403.061134
Internal energy at 298.15 K (Hartree): -403.05317
Enthalpy at 298.15 K (Hartree): -403.052226
Free energy at 298.15 K (Hartree): -403.092935
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1871.411933083
Atomization energy at 298.15 K (kcal/mol): -1884.1898988501
Atomization enthalpy at 298.15 K (kcal/mol): -1895.451802873
Atomization free energy at 298.15 K (kcal/mol): -1735.1188608101