Molecule SMILES: OCC(O)C1=CNN=C1
Rotational constants A, B, C (GHz): 4.17098, 0.90132, 0.8585
Dipole moment mu (Debye): 3.3694
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1351.3523
Zero-point vibrational energy (Hartree): 0.137482
Internal energy at 0 K (Hartree): -455.153037
Internal energy at 298.15 K (Hartree): -455.144404
Enthalpy at 298.15 K (Hartree): -455.14346
Free energy at 298.15 K (Hartree): -455.187123
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1644.1444885171
Atomization energy at 298.15 K (kcal/mol): -1653.835737513
Atomization enthalpy at 298.15 K (kcal/mol): -1663.318653521
Atomization free energy at 298.15 K (kcal/mol): -1528.777586376