Molecule SMILES: CC(=N)N(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.80424, 1.25551, 0.90779
Dipole moment mu (Debye): 1.3199
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1251.1382
Zero-point vibrational energy (Hartree): 0.133791
Internal energy at 0 K (Hartree): -455.175892
Internal energy at 298.15 K (Hartree): -455.166044
Enthalpy at 298.15 K (Hartree): -455.1651
Free energy at 298.15 K (Hartree): -455.212329
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1658.486206712
Atomization energy at 298.15 K (kcal/mol): -1667.415032273
Atomization enthalpy at 298.15 K (kcal/mol): -1676.897948281
Atomization free energy at 298.15 K (kcal/mol): -1544.59457823