Molecule SMILES: CCC(=O)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.6778, 0.829, 0.71027
Dipole moment mu (Debye): 2.4809
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0759
HOMO-LUMO gap (Hartree): 0.1653
Electronic spatial extent r2 (Bohr^2): 1561.5449
Zero-point vibrational energy (Hartree): 0.134128
Internal energy at 0 K (Hartree): -455.194133
Internal energy at 298.15 K (Hartree): -455.184264
Enthalpy at 298.15 K (Hartree): -455.18332
Free energy at 298.15 K (Hartree): -455.23014
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1669.9325983811
Atomization energy at 298.15 K (kcal/mol): -1678.8482462531
Atomization enthalpy at 298.15 K (kcal/mol): -1688.331162261
Atomization free energy at 298.15 K (kcal/mol): -1555.7711410291