Molecule SMILES: CCC1NCC1=O
Rotational constants A, B, C (GHz): 4.75231, 1.91386, 1.45643
Dipole moment mu (Debye): 2.498
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 846.4641
Zero-point vibrational energy (Hartree): 0.136226
Internal energy at 0 K (Hartree): -325.773675
Internal energy at 298.15 K (Hartree): -325.766275
Enthalpy at 298.15 K (Hartree): -325.765331
Free energy at 298.15 K (Hartree): -325.805427
Heat capacity at 298.15 K (cal/mol K): 26.494
Atomization energy at 0 K (kcal/mol): -1499.067545262
Atomization energy at 298.15 K (kcal/mol): -1508.643960111
Atomization enthalpy at 298.15 K (kcal/mol): -1517.535135132
Atomization free energy at 298.15 K (kcal/mol): -1394.36892363