Molecule SMILES: CC1CCNC(=O)CO1
Rotational constants A, B, C (GHz): 2.98762, 1.23566, 0.93958
Dipole moment mu (Debye): 4.3772
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1267.9328
Zero-point vibrational energy (Hartree): 0.172273
Internal energy at 0 K (Hartree): -440.324014
Internal energy at 298.15 K (Hartree): -440.315272
Enthalpy at 298.15 K (Hartree): -440.314328
Free energy at 298.15 K (Hartree): -440.35746
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1899.69564624
Atomization energy at 298.15 K (kcal/mol): -1911.984782496
Atomization enthalpy at 298.15 K (kcal/mol): -1923.246686519
Atomization free energy at 298.15 K (kcal/mol): -1764.1788026