Molecule SMILES: COC1(C)CC2NC12C
Rotational constants A, B, C (GHz): 2.46318, 1.39542, 1.26933
Dipole moment mu (Debye): 2.057
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1165.3708
Zero-point vibrational energy (Hartree): 0.192288
Internal energy at 0 K (Hartree): -404.299646
Internal energy at 298.15 K (Hartree): -404.289953
Enthalpy at 298.15 K (Hartree): -404.289009
Free energy at 298.15 K (Hartree): -404.333492
Heat capacity at 298.15 K (cal/mol K): 37.059
Atomization energy at 0 K (kcal/mol): -2020.7377397771
Atomization energy at 298.15 K (kcal/mol): -2034.2078479711
Atomization enthalpy at 298.15 K (kcal/mol): -2046.655744004
Atomization free energy at 298.15 K (kcal/mol): -1872.3569616371