Molecule SMILES: CC12NC1C1(C)C(O)C21
Rotational constants A, B, C (GHz): 2.3488, 1.59313, 1.25562
Dipole moment mu (Debye): 3.6808
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1110.1069
Zero-point vibrational energy (Hartree): 0.169929
Internal energy at 0 K (Hartree): -403.07015
Internal energy at 298.15 K (Hartree): -403.061563
Enthalpy at 298.15 K (Hartree): -403.060619
Free energy at 298.15 K (Hartree): -403.102623
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1877.0695542271
Atomization energy at 298.15 K (kcal/mol): -1889.456581887
Atomization enthalpy at 298.15 K (kcal/mol): -1900.71848591
Atomization free energy at 298.15 K (kcal/mol): -1741.198168002