Molecule SMILES: OCC(O)C1=CNC=C1
Rotational constants A, B, C (GHz): 4.05146, 0.92222, 0.84287
Dipole moment mu (Debye): 4.1705
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1373.7294
Zero-point vibrational energy (Hartree): 0.148697
Internal energy at 0 K (Hartree): -439.111765
Internal energy at 298.15 K (Hartree): -439.102928
Enthalpy at 298.15 K (Hartree): -439.101984
Free energy at 298.15 K (Hartree): -439.145889
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1766.8501084131
Atomization energy at 298.15 K (kcal/mol): -1777.302525826
Atomization enthalpy at 298.15 K (kcal/mol): -1787.378437839
Atomization free energy at 298.15 K (kcal/mol): -1645.1296776471