Molecule SMILES: OCC(O)C1=NC=NO1
Rotational constants A, B, C (GHz): 2.86034, 1.36086, 0.95545
Dipole moment mu (Debye): 1.3521
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1152.8794
Zero-point vibrational energy (Hartree): 0.112771
Internal energy at 0 K (Hartree): -491.068745
Internal energy at 298.15 K (Hartree): -491.060547
Enthalpy at 298.15 K (Hartree): -491.059603
Free energy at 298.15 K (Hartree): -491.10276
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1454.91726704
Atomization energy at 298.15 K (kcal/mol): -1463.103749454
Atomization enthalpy at 298.15 K (kcal/mol): -1471.400673452
Atomization free energy at 298.15 K (kcal/mol): -1352.6207498601