Molecule SMILES: CCC1NC(=O)C1CO
Rotational constants A, B, C (GHz): 2.67353, 1.09908, 0.84826
Dipole moment mu (Debye): 4.6183
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1394.562
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -440.309056
Internal energy at 298.15 K (Hartree): -440.299374
Enthalpy at 298.15 K (Hartree): -440.298429
Free energy at 298.15 K (Hartree): -440.344015
Heat capacity at 298.15 K (cal/mol K): 35.161
Atomization energy at 0 K (kcal/mol): -1890.309366618
Atomization energy at 298.15 K (kcal/mol): -1902.008644414
Atomization enthalpy at 298.15 K (kcal/mol): -1913.269920928
Atomization free energy at 298.15 K (kcal/mol): -1755.741944095