Molecule SMILES: CCC(C)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 3.00741, 0.94547, 0.83511
Dipole moment mu (Debye): 1.8224
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1486.5698
Zero-point vibrational energy (Hartree): 0.180863
Internal energy at 0 K (Hartree): -420.445051
Internal energy at 298.15 K (Hartree): -420.434305
Enthalpy at 298.15 K (Hartree): -420.433361
Free energy at 298.15 K (Hartree): -420.481424
Heat capacity at 298.15 K (cal/mol K): 38.775
Atomization energy at 0 K (kcal/mol): -1963.376514578
Atomization energy at 298.15 K (kcal/mol): -1975.2966755421
Atomization enthalpy at 298.15 K (kcal/mol): -1987.15157557
Atomization free energy at 298.15 K (kcal/mol): -1822.9588256481