Molecule SMILES: N=C1CCCC(=O)N1
Rotational constants A, B, C (GHz): 3.30102, 1.92768, 1.27013
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 925.5078
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -379.988784
Internal energy at 298.15 K (Hartree): -379.981812
Enthalpy at 298.15 K (Hartree): -379.980868
Free energy at 298.15 K (Hartree): -380.020182
Heat capacity at 298.15 K (cal/mol K): 26.618
Atomization energy at 0 K (kcal/mol): -1581.5981564511
Atomization energy at 298.15 K (kcal/mol): -1591.443145152
Atomization enthalpy at 298.15 K (kcal/mol): -1600.333692664
Atomization free energy at 298.15 K (kcal/mol): -1473.927652195