Molecule SMILES: CCC12CC(C)(O)C1N2
Rotational constants A, B, C (GHz): 3.38937, 1.04989, 0.98286
Dipole moment mu (Debye): 2.6559
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1342.2362
Zero-point vibrational energy (Hartree): 0.192818
Internal energy at 0 K (Hartree): -404.320321
Internal energy at 298.15 K (Hartree): -404.310627
Enthalpy at 298.15 K (Hartree): -404.309683
Free energy at 298.15 K (Hartree): -404.354484
Heat capacity at 298.15 K (cal/mol K): 37.267
Atomization energy at 0 K (kcal/mol): -2033.711488352
Atomization energy at 298.15 K (kcal/mol): -2047.1809690371
Atomization enthalpy at 298.15 K (kcal/mol): -2059.62886507
Atomization free energy at 298.15 K (kcal/mol): -1885.5296305651