Molecule SMILES: CC(=O)NC=N
Rotational constants A, B, C (GHz): 8.55761, 2.46723, 1.93829
Dipole moment mu (Debye): 5.1423
Isotropic polarizability alpha (Bohr^3): 49.82
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 621.2041
Zero-point vibrational energy (Hartree): 0.095742
Internal energy at 0 K (Hartree): -302.579654
Internal energy at 298.15 K (Hartree): -302.57277
Enthalpy at 298.15 K (Hartree): -302.571825
Free energy at 298.15 K (Hartree): -302.610884
Heat capacity at 298.15 K (cal/mol K): 22.603
Atomization energy at 0 K (kcal/mol): -1132.904121091
Atomization energy at 298.15 K (kcal/mol): -1139.24886459
Atomization enthalpy at 298.15 K (kcal/mol): -1145.768055591
Atomization free energy at 298.15 K (kcal/mol): -1056.753393905