Molecule SMILES: O=CCC1CNC1=O
Rotational constants A, B, C (GHz): 4.14474, 1.30729, 1.04109
Dipole moment mu (Debye): 4.9921
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1068.3371
Zero-point vibrational energy (Hartree): 0.118061
Internal energy at 0 K (Hartree): -399.82685
Internal energy at 298.15 K (Hartree): -399.818847
Enthalpy at 298.15 K (Hartree): -399.817903
Free energy at 298.15 K (Hartree): -399.860287
Heat capacity at 298.15 K (cal/mol K): 27.559
Atomization energy at 0 K (kcal/mol): -1492.25405254
Atomization energy at 298.15 K (kcal/mol): -1500.563526718
Atomization enthalpy at 298.15 K (kcal/mol): -1508.861078225
Atomization free energy at 298.15 K (kcal/mol): -1392.600603268