Molecule SMILES: CC1OC2CNC1C2=O
Rotational constants A, B, C (GHz): 2.69921, 1.59686, 1.49909
Dipole moment mu (Debye): 1.8354
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 978.6919
Zero-point vibrational energy (Hartree): 0.149382
Internal energy at 0 K (Hartree): -439.087436
Internal energy at 298.15 K (Hartree): -439.079782
Enthalpy at 298.15 K (Hartree): -439.078838
Free energy at 298.15 K (Hartree): -439.119458
Heat capacity at 298.15 K (cal/mol K): 29.838
Atomization energy at 0 K (kcal/mol): -1751.5834419521
Atomization energy at 298.15 K (kcal/mol): -1762.778202512
Atomization enthalpy at 298.15 K (kcal/mol): -1772.854114525
Atomization free energy at 298.15 K (kcal/mol): -1628.5439872681