Molecule SMILES: OC1CCC(=O)CNC1
Rotational constants A, B, C (GHz): 2.74228, 1.21575, 0.93368
Dipole moment mu (Debye): 3.331
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1264.1008
Zero-point vibrational energy (Hartree): 0.171908
Internal energy at 0 K (Hartree): -440.298931
Internal energy at 298.15 K (Hartree): -440.290046
Enthalpy at 298.15 K (Hartree): -440.289102
Free energy at 298.15 K (Hartree): -440.333038
Heat capacity at 298.15 K (cal/mol K): 33.872
Atomization energy at 0 K (kcal/mol): -1883.9558379931
Atomization energy at 298.15 K (kcal/mol): -1896.1552404621
Atomization enthalpy at 298.15 K (kcal/mol): -1907.417144485
Atomization free energy at 298.15 K (kcal/mol): -1748.8537778021