Molecule SMILES: NC1C(OC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.97322, 1.20303, 0.98063
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1212.7345
Zero-point vibrational energy (Hartree): 0.137015
Internal energy at 0 K (Hartree): -455.129049
Internal energy at 298.15 K (Hartree): -455.120568
Enthalpy at 298.15 K (Hartree): -455.119624
Free energy at 298.15 K (Hartree): -455.162736
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1629.0918026251
Atomization energy at 298.15 K (kcal/mol): -1638.878432989
Atomization enthalpy at 298.15 K (kcal/mol): -1648.361348997
Atomization free energy at 298.15 K (kcal/mol): -1513.474524393