Molecule SMILES: COC(=N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.07249, 1.25068, 0.90415
Dipole moment mu (Debye): 2.9442
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1262.1632
Zero-point vibrational energy (Hartree): 0.135706
Internal energy at 0 K (Hartree): -455.173196
Internal energy at 298.15 K (Hartree): -455.164216
Enthalpy at 298.15 K (Hartree): -455.163272
Free energy at 298.15 K (Hartree): -455.207747
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1656.794442448
Atomization energy at 298.15 K (kcal/mol): -1666.2679458211
Atomization enthalpy at 298.15 K (kcal/mol): -1675.750861829
Atomization free energy at 298.15 K (kcal/mol): -1541.719331992