Molecule SMILES: CC12NC1CC2(C)CO
Rotational constants A, B, C (GHz): 2.53632, 1.31264, 1.20419
Dipole moment mu (Debye): 2.9286
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1181.4643
Zero-point vibrational energy (Hartree): 0.192904
Internal energy at 0 K (Hartree): -404.306483
Internal energy at 298.15 K (Hartree): -404.29676
Enthalpy at 298.15 K (Hartree): -404.295816
Free energy at 298.15 K (Hartree): -404.340232
Heat capacity at 298.15 K (cal/mol K): 37.356
Atomization energy at 0 K (kcal/mol): -2025.0280188101
Atomization energy at 298.15 K (kcal/mol): -2038.4793017341
Atomization enthalpy at 298.15 K (kcal/mol): -2050.927197767
Atomization free energy at 298.15 K (kcal/mol): -1876.5863722971