Molecule SMILES: O=C1NCC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.45731, 1.20845, 1.01377
Dipole moment mu (Debye): 3.9258
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1168.6193
Zero-point vibrational energy (Hartree): 0.138624
Internal energy at 0 K (Hartree): -455.165618
Internal energy at 298.15 K (Hartree): -455.157817
Enthalpy at 298.15 K (Hartree): -455.156872
Free energy at 298.15 K (Hartree): -455.198616
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1652.039179246
Atomization energy at 298.15 K (kcal/mol): -1662.25251573
Atomization enthalpy at 298.15 K (kcal/mol): -1671.734804229
Atomization free energy at 298.15 K (kcal/mol): -1535.989547313