Molecule SMILES: NC(=O)C1=CNCC1O
Rotational constants A, B, C (GHz): 2.64973, 1.41577, 0.96565
Dipole moment mu (Debye): 4.1807
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1175.3364
Zero-point vibrational energy (Hartree): 0.137775
Internal energy at 0 K (Hartree): -455.18755
Internal energy at 298.15 K (Hartree): -455.178984
Enthalpy at 298.15 K (Hartree): -455.17804
Free energy at 298.15 K (Hartree): -455.220982
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1665.801706634
Atomization energy at 298.15 K (kcal/mol): -1675.5349987331
Atomization enthalpy at 298.15 K (kcal/mol): -1685.017914741
Atomization free energy at 298.15 K (kcal/mol): -1550.024413607