Molecule SMILES: NC1=NCCC1(O)C=O
Rotational constants A, B, C (GHz): 2.38662, 1.55005, 1.25145
Dipole moment mu (Debye): 0.3029
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1053.5016
Zero-point vibrational energy (Hartree): 0.136516
Internal energy at 0 K (Hartree): -455.175811
Internal energy at 298.15 K (Hartree): -455.1674
Enthalpy at 298.15 K (Hartree): -455.166456
Free energy at 298.15 K (Hartree): -455.208691
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1658.435378483
Atomization energy at 298.15 K (kcal/mol): -1668.265934477
Atomization enthalpy at 298.15 K (kcal/mol): -1677.748850485
Atomization free energy at 298.15 K (kcal/mol): -1542.311700488