Molecule SMILES: CC1NCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.40924, 1.48486, 1.12254
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1151.706
Zero-point vibrational energy (Hartree): 0.171788
Internal energy at 0 K (Hartree): -440.310059
Internal energy at 298.15 K (Hartree): -440.301316
Enthalpy at 298.15 K (Hartree): -440.300372
Free energy at 298.15 K (Hartree): -440.343441
Heat capacity at 298.15 K (cal/mol K): 33.747
Atomization energy at 0 K (kcal/mol): -1890.9387581451
Atomization energy at 298.15 K (kcal/mol): -1903.227266892
Atomization enthalpy at 298.15 K (kcal/mol): -1914.489170915
Atomization free energy at 298.15 K (kcal/mol): -1755.381753929