Molecule SMILES: CC12CC3(CO3)C1N2
Rotational constants A, B, C (GHz): 4.98235, 1.54095, 1.41538
Dipole moment mu (Debye): 2.2841
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 925.1973
Zero-point vibrational energy (Hartree): 0.141924
Internal energy at 0 K (Hartree): -363.801673
Internal energy at 298.15 K (Hartree): -363.794407
Enthalpy at 298.15 K (Hartree): -363.793463
Free energy at 298.15 K (Hartree): -363.832899
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1612.788491296
Atomization energy at 298.15 K (kcal/mol): -1623.338172604
Atomization enthalpy at 298.15 K (kcal/mol): -1632.821716121
Atomization free energy at 298.15 K (kcal/mol): -1498.6326815251