Molecule SMILES: CC1NC(=O)C1CCO
Rotational constants A, B, C (GHz): 2.37502, 1.06024, 0.7958
Dipole moment mu (Debye): 3.9011
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1453.524
Zero-point vibrational energy (Hartree): 0.169974
Internal energy at 0 K (Hartree): -440.307296
Internal energy at 298.15 K (Hartree): -440.297313
Enthalpy at 298.15 K (Hartree): -440.296368
Free energy at 298.15 K (Hartree): -440.342856
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1889.2049507781
Atomization energy at 298.15 K (kcal/mol): -1900.715348365
Atomization enthalpy at 298.15 K (kcal/mol): -1911.976624879
Atomization free energy at 298.15 K (kcal/mol): -1755.014661164