Molecule SMILES: CC12CC(C)(O)C1N2
Rotational constants A, B, C (GHz): 3.74743, 1.66652, 1.46002
Dipole moment mu (Debye): 2.701
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 947.1848
Zero-point vibrational energy (Hartree): 0.164271
Internal energy at 0 K (Hartree): -365.032012
Internal energy at 298.15 K (Hartree): -365.023676
Enthalpy at 298.15 K (Hartree): -365.022732
Free energy at 298.15 K (Hartree): -365.063971
Heat capacity at 298.15 K (cal/mol K): 32.431
Atomization energy at 0 K (kcal/mol): -1756.9856669331
Atomization energy at 298.15 K (kcal/mol): -1768.6410190991
Atomization enthalpy at 298.15 K (kcal/mol): -1779.310554626
Atomization free energy at 298.15 K (kcal/mol): -1629.918859487