Molecule SMILES: CC1NC1C(=O)CCO
Rotational constants A, B, C (GHz): 3.99997, 0.72825, 0.69917
Dipole moment mu (Debye): 2.387
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1681.3242
Zero-point vibrational energy (Hartree): 0.16882
Internal energy at 0 K (Hartree): -440.270846
Internal energy at 298.15 K (Hartree): -440.260615
Enthalpy at 298.15 K (Hartree): -440.259671
Free energy at 298.15 K (Hartree): -440.30712
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -1866.3322477281
Atomization energy at 298.15 K (kcal/mol): -1877.687023083
Atomization enthalpy at 298.15 K (kcal/mol): -1888.948927106
Atomization free energy at 298.15 K (kcal/mol): -1732.58999954