Molecule SMILES: C1CNCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.12917, 1.65515, 1.20149
Dipole moment mu (Debye): 3.3618
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1086.4891
Zero-point vibrational energy (Hartree): 0.148112
Internal energy at 0 K (Hartree): -439.107089
Internal energy at 298.15 K (Hartree): -439.098516
Enthalpy at 298.15 K (Hartree): -439.097572
Free energy at 298.15 K (Hartree): -439.141265
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1763.915876329
Atomization energy at 298.15 K (kcal/mol): -1774.533956118
Atomization enthalpy at 298.15 K (kcal/mol): -1784.609868131
Atomization free energy at 298.15 K (kcal/mol): -1642.228076031