Molecule SMILES: CC1NCC(=O)C1O
Rotational constants A, B, C (GHz): 2.62741, 2.2579, 1.51605
Dipole moment mu (Debye): 2.1652
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 871.7213
Zero-point vibrational energy (Hartree): 0.142528
Internal energy at 0 K (Hartree): -401.014395
Internal energy at 298.15 K (Hartree): -401.006584
Enthalpy at 298.15 K (Hartree): -401.00564
Free energy at 298.15 K (Hartree): -401.046317
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1609.597608031
Atomization energy at 298.15 K (kcal/mol): -1619.804669425
Atomization enthalpy at 298.15 K (kcal/mol): -1629.288212942
Atomization free energy at 298.15 K (kcal/mol): -1495.622520852