Molecule SMILES: O=C1NC2COCC2N1
Rotational constants A, B, C (GHz): 3.23406, 1.45958, 1.28173
Dipole moment mu (Debye): 4.2379
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1008.8459
Zero-point vibrational energy (Hartree): 0.139839
Internal energy at 0 K (Hartree): -455.197986
Internal energy at 298.15 K (Hartree): -455.190695
Enthalpy at 298.15 K (Hartree): -455.18975
Free energy at 298.15 K (Hartree): -455.230006
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1672.3503905581
Atomization energy at 298.15 K (kcal/mol): -1682.883756632
Atomization enthalpy at 298.15 K (kcal/mol): -1692.366045131
Atomization free energy at 298.15 K (kcal/mol): -1555.687054823