Molecule SMILES: CC1OCCCC2NC12
Rotational constants A, B, C (GHz): 2.38415, 1.63494, 1.11676
Dipole moment mu (Debye): 2.1776
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1167.8052
Zero-point vibrational energy (Hartree): 0.19642
Internal energy at 0 K (Hartree): -404.333102
Internal energy at 298.15 K (Hartree): -404.324678
Enthalpy at 298.15 K (Hartree): -404.323734
Free energy at 298.15 K (Hartree): -404.36586
Heat capacity at 298.15 K (cal/mol K): 33.405
Atomization energy at 0 K (kcal/mol): -2041.7316808811
Atomization energy at 298.15 K (kcal/mol): -2055.998097996
Atomization enthalpy at 298.15 K (kcal/mol): -2068.445994029
Atomization free energy at 298.15 K (kcal/mol): -1892.668172949