Molecule SMILES: CC1C2CC3(CO3)CN12
Rotational constants A, B, C (GHz): 2.96358, 1.45055, 1.32602
Dipole moment mu (Debye): 1.3205
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1061.0683
Zero-point vibrational energy (Hartree): 0.171719
Internal energy at 0 K (Hartree): -403.110152
Internal energy at 298.15 K (Hartree): -403.102124
Enthalpy at 298.15 K (Hartree): -403.101179
Free energy at 298.15 K (Hartree): -403.142409
Heat capacity at 298.15 K (cal/mol K): 31.764
Atomization energy at 0 K (kcal/mol): -1902.1711692451
Atomization energy at 298.15 K (kcal/mol): -1914.9089744361
Atomization enthalpy at 298.15 K (kcal/mol): -1926.17025095
Atomization free energy at 298.15 K (kcal/mol): -1766.1642410761