Molecule SMILES: CCC(O)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.94041, 0.79708, 0.68658
Dipole moment mu (Debye): 1.8492
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1641.7682
Zero-point vibrational energy (Hartree): 0.158273
Internal energy at 0 K (Hartree): -456.386571
Internal energy at 298.15 K (Hartree): -456.376441
Enthalpy at 298.15 K (Hartree): -456.375497
Free energy at 298.15 K (Hartree): -456.422387
Heat capacity at 298.15 K (cal/mol K): 35.909
Atomization energy at 0 K (kcal/mol): -1790.3465554091
Atomization energy at 298.15 K (kcal/mol): -1800.8755289201
Atomization enthalpy at 298.15 K (kcal/mol): -1811.5444369381
Atomization free energy at 298.15 K (kcal/mol): -1662.694282066