Molecule SMILES: OCC(O)C1=NOC=N1
Rotational constants A, B, C (GHz): 4.18494, 1.00574, 0.87039
Dipole moment mu (Debye): 2.457
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1264.855
Zero-point vibrational energy (Hartree): 0.112806
Internal energy at 0 K (Hartree): -491.069065
Internal energy at 298.15 K (Hartree): -491.060855
Enthalpy at 298.15 K (Hartree): -491.059911
Free energy at 298.15 K (Hartree): -491.102718
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1455.1180699201
Atomization energy at 298.15 K (kcal/mol): -1463.297022226
Atomization enthalpy at 298.15 K (kcal/mol): -1471.593946224
Atomization free energy at 298.15 K (kcal/mol): -1352.5943944821