Molecule SMILES: CN1C2C3(C)CC2(O)C13
Rotational constants A, B, C (GHz): 2.43297, 1.80494, 1.20171
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1086.2735
Zero-point vibrational energy (Hartree): 0.169237
Internal energy at 0 K (Hartree): -403.055118
Internal energy at 298.15 K (Hartree): -403.046451
Enthalpy at 298.15 K (Hartree): -403.045507
Free energy at 298.15 K (Hartree): -403.087549
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1867.636838939
Atomization energy at 298.15 K (kcal/mol): -1879.9736658791
Atomization enthalpy at 298.15 K (kcal/mol): -1891.235569902
Atomization free energy at 298.15 K (kcal/mol): -1731.7390973361