Molecule SMILES: CC1NC(=O)NCC1O
Rotational constants A, B, C (GHz): 2.43263, 1.51113, 1.11488
Dipole moment mu (Debye): 3.1325
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1130.8947
Zero-point vibrational energy (Hartree): 0.161279
Internal energy at 0 K (Hartree): -456.400045
Internal energy at 298.15 K (Hartree): -456.391212
Enthalpy at 298.15 K (Hartree): -456.390268
Free energy at 298.15 K (Hartree): -456.433607
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1798.801611675
Atomization energy at 298.15 K (kcal/mol): -1810.144464359
Atomization enthalpy at 298.15 K (kcal/mol): -1820.813372377
Atomization free energy at 298.15 K (kcal/mol): -1669.734933046