Molecule SMILES: CC12CN3C(C13)C(O)C2
Rotational constants A, B, C (GHz): 2.81169, 1.65534, 1.3973
Dipole moment mu (Debye): 3.093
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1012.2333
Zero-point vibrational energy (Hartree): 0.172326
Internal energy at 0 K (Hartree): -403.11015
Internal energy at 298.15 K (Hartree): -403.102364
Enthalpy at 298.15 K (Hartree): -403.10142
Free energy at 298.15 K (Hartree): -403.141793
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1902.169914227
Atomization energy at 298.15 K (kcal/mol): -1915.0595765961
Atomization enthalpy at 298.15 K (kcal/mol): -1926.321480619
Atomization free energy at 298.15 K (kcal/mol): -1765.777695532