Molecule SMILES: CCC1(C)C2NC2C1O
Rotational constants A, B, C (GHz): 2.27933, 1.48809, 1.27633
Dipole moment mu (Debye): 2.6259
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1143.6839
Zero-point vibrational energy (Hartree): 0.193871
Internal energy at 0 K (Hartree): -404.309179
Internal energy at 298.15 K (Hartree): -404.299916
Enthalpy at 298.15 K (Hartree): -404.298972
Free energy at 298.15 K (Hartree): -404.342475
Heat capacity at 298.15 K (cal/mol K): 36.449
Atomization energy at 0 K (kcal/mol): -2026.719783074
Atomization energy at 298.15 K (kcal/mol): -2040.4597201381
Atomization enthalpy at 298.15 K (kcal/mol): -2052.907616171
Atomization free energy at 298.15 K (kcal/mol): -1877.993874984