Molecule SMILES: NC1=NC(CO)CCO1
Rotational constants A, B, C (GHz): 2.60177, 1.28133, 0.90058
Dipole moment mu (Debye): 3.4651
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1277.6127
Zero-point vibrational energy (Hartree): 0.161529
Internal energy at 0 K (Hartree): -456.368866
Internal energy at 298.15 K (Hartree): -456.360248
Enthalpy at 298.15 K (Hartree): -456.359304
Free energy at 298.15 K (Hartree): -456.402154
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1779.236508564
Atomization energy at 298.15 K (kcal/mol): -1790.714275683
Atomization enthalpy at 298.15 K (kcal/mol): -1801.383183701
Atomization free energy at 298.15 K (kcal/mol): -1649.997892469