Molecule SMILES: CN=C1CCCC(=O)N1
Rotational constants A, B, C (GHz): 2.56429, 1.34375, 0.9168
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1274.984
Zero-point vibrational energy (Hartree): 0.160941
Internal energy at 0 K (Hartree): -419.272042
Internal energy at 298.15 K (Hartree): -419.263378
Enthalpy at 298.15 K (Hartree): -419.262434
Free energy at 298.15 K (Hartree): -419.305745
Heat capacity at 298.15 K (cal/mol K): 32.22
Atomization energy at 0 K (kcal/mol): -1855.1544299111
Atomization energy at 298.15 K (kcal/mol): -1866.6039591251
Atomization enthalpy at 298.15 K (kcal/mol): -1877.272867143
Atomization free energy at 298.15 K (kcal/mol): -1726.4322537231