Molecule SMILES: CC1N=CN2C(CO)C12
Rotational constants A, B, C (GHz): 2.659, 1.34656, 1.19507
Dipole moment mu (Debye): 1.2236
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1127.209
Zero-point vibrational energy (Hartree): 0.1602
Internal energy at 0 K (Hartree): -419.179976
Internal energy at 298.15 K (Hartree): -419.171467
Enthalpy at 298.15 K (Hartree): -419.170523
Free energy at 298.15 K (Hartree): -419.21309
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1797.382186317
Atomization energy at 298.15 K (kcal/mol): -1808.928979426
Atomization enthalpy at 298.15 K (kcal/mol): -1819.597887444
Atomization free energy at 298.15 K (kcal/mol): -1668.290407328