Molecule SMILES: CC12NC1(C)C1C(O)C21
Rotational constants A, B, C (GHz): 2.21217, 1.67444, 1.48212
Dipole moment mu (Debye): 0.8382
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1035.0837
Zero-point vibrational energy (Hartree): 0.17
Internal energy at 0 K (Hartree): -403.094029
Internal energy at 298.15 K (Hartree): -403.085091
Enthalpy at 298.15 K (Hartree): -403.084147
Free energy at 298.15 K (Hartree): -403.126942
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1892.053841638
Atomization energy at 298.15 K (kcal/mol): -1904.220613639
Atomization enthalpy at 298.15 K (kcal/mol): -1915.482517662
Atomization free energy at 298.15 K (kcal/mol): -1756.458559373