Molecule SMILES: c1noc(=NCCO)o1
Rotational constants A, B, C (GHz): 5.8396, 0.8001, 0.71928
Dipole moment mu (Debye): 3.0954
Isotropic polarizability alpha (Bohr^3): 66.19
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1485.3534
Zero-point vibrational energy (Hartree): 0.112132
Internal energy at 0 K (Hartree): -491.050972
Internal energy at 298.15 K (Hartree): -491.042763
Enthalpy at 298.15 K (Hartree): -491.041819
Free energy at 298.15 K (Hartree): -491.085477
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1443.7645495831
Atomization energy at 298.15 K (kcal/mol): -1451.944129398
Atomization enthalpy at 298.15 K (kcal/mol): -1460.241053396
Atomization free energy at 298.15 K (kcal/mol): -1341.775511813