Molecule SMILES: CC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.83774, 2.63716, 1.75081
Dipole moment mu (Debye): 3.5197
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 796.3468
Zero-point vibrational energy (Hartree): 0.143809
Internal energy at 0 K (Hartree): -363.881979
Internal energy at 298.15 K (Hartree): -363.875063
Enthalpy at 298.15 K (Hartree): -363.874119
Free energy at 298.15 K (Hartree): -363.912671
Heat capacity at 298.15 K (cal/mol K): 27.497
Atomization energy at 0 K (kcal/mol): -1663.1812290501
Atomization energy at 298.15 K (kcal/mol): -1673.9505385081
Atomization enthalpy at 298.15 K (kcal/mol): -1683.434082025
Atomization free energy at 298.15 K (kcal/mol): -1548.6903294731