Molecule SMILES: CC(=N)N(C=O)C(=O)C
Rotational constants A, B, C (GHz): 2.18911, 1.49301, 1.0224
Dipole moment mu (Debye): 1.2112
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1184.657
Zero-point vibrational energy (Hartree): 0.133129
Internal energy at 0 K (Hartree): -455.200859
Internal energy at 298.15 K (Hartree): -455.191083
Enthalpy at 298.15 K (Hartree): -455.190139
Free energy at 298.15 K (Hartree): -455.236151
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1674.153223915
Atomization energy at 298.15 K (kcal/mol): -1683.127230124
Atomization enthalpy at 298.15 K (kcal/mol): -1692.610146132
Atomization free energy at 298.15 K (kcal/mol): -1559.543097628