Molecule SMILES: COCCC(=O)N
Rotational constants A, B, C (GHz): 8.35565, 1.1159, 1.00354
Dipole moment mu (Debye): 2.5104
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1129.7357
Zero-point vibrational energy (Hartree): 0.134737
Internal energy at 0 K (Hartree): -362.938449
Internal energy at 298.15 K (Hartree): -362.92947
Enthalpy at 298.15 K (Hartree): -362.928526
Free energy at 298.15 K (Hartree): -362.973821
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1465.7888604651
Atomization energy at 298.15 K (kcal/mol): -1474.373811094
Atomization enthalpy at 298.15 K (kcal/mol): -1483.264986115
Atomization free energy at 298.15 K (kcal/mol): -1363.105797741