Molecule SMILES: COCC(=N)NC(=O)N
Rotational constants A, B, C (GHz): 4.89829, 0.70514, 0.62167
Dipole moment mu (Debye): 6.4269
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1751.8631
Zero-point vibrational energy (Hartree): 0.146277
Internal energy at 0 K (Hartree): -472.429891
Internal energy at 298.15 K (Hartree): -472.41956
Enthalpy at 298.15 K (Hartree): -472.418616
Free energy at 298.15 K (Hartree): -472.466667
Heat capacity at 298.15 K (cal/mol K): 35.608
Atomization energy at 0 K (kcal/mol): -1668.926073945
Atomization energy at 298.15 K (kcal/mol): -1678.439737894
Atomization enthalpy at 298.15 K (kcal/mol): -1688.515649907
Atomization free energy at 298.15 K (kcal/mol): -1548.253583209