Molecule SMILES: CCC1C2NC2C1CO
Rotational constants A, B, C (GHz): 1.89392, 1.51084, 0.97373
Dipole moment mu (Debye): 1.4023
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1299.4006
Zero-point vibrational energy (Hartree): 0.194197
Internal energy at 0 K (Hartree): -404.297779
Internal energy at 298.15 K (Hartree): -404.288223
Enthalpy at 298.15 K (Hartree): -404.287279
Free energy at 298.15 K (Hartree): -404.332273
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -2019.566180474
Atomization energy at 298.15 K (kcal/mol): -2033.1222574011
Atomization enthalpy at 298.15 K (kcal/mol): -2045.570153434
Atomization free energy at 298.15 K (kcal/mol): -1871.592028166