Molecule SMILES: NC1(C#N)C2CC(O)C12
Rotational constants A, B, C (GHz): 3.41769, 1.19703, 1.11355
Dipole moment mu (Debye): 4.3408
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1125.5746
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -417.976798
Internal energy at 298.15 K (Hartree): -417.968151
Enthalpy at 298.15 K (Hartree): -417.967207
Free energy at 298.15 K (Hartree): -418.009776
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1670.228782629
Atomization energy at 298.15 K (kcal/mol): -1679.911874008
Atomization enthalpy at 298.15 K (kcal/mol): -1689.394790016
Atomization free energy at 298.15 K (kcal/mol): -1554.422624188