Molecule SMILES: CCCC(=O)NC=N
Rotational constants A, B, C (GHz): 7.25894, 0.85731, 0.77774
Dipole moment mu (Debye): 4.8956
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1464.6879
Zero-point vibrational energy (Hartree): 0.152733
Internal energy at 0 K (Hartree): -381.157322
Internal energy at 298.15 K (Hartree): -381.147833
Enthalpy at 298.15 K (Hartree): -381.146889
Free energy at 298.15 K (Hartree): -381.19323
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1687.0146483791
Atomization energy at 298.15 K (kcal/mol): -1697.057302415
Atomization enthalpy at 298.15 K (kcal/mol): -1707.133841937
Atomization free energy at 298.15 K (kcal/mol): -1568.8032479411