Molecule SMILES: OC1C2N3CCC2(O)C13
Rotational constants A, B, C (GHz): 2.82886, 1.74256, 1.25113
Dipole moment mu (Debye): 3.254
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1002.4536
Zero-point vibrational energy (Hartree): 0.149117
Internal energy at 0 K (Hartree): -439.021953
Internal energy at 298.15 K (Hartree): -439.014674
Enthalpy at 298.15 K (Hartree): -439.01373
Free energy at 298.15 K (Hartree): -439.053178
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1710.492270105
Atomization energy at 298.15 K (kcal/mol): -1721.92234654
Atomization enthalpy at 298.15 K (kcal/mol): -1731.998258553
Atomization free energy at 298.15 K (kcal/mol): -1586.9526907481