Molecule SMILES: COCCc1cn[nH]n1
Rotational constants A, B, C (GHz): 5.80743, 0.68048, 0.65815
Dipole moment mu (Debye): 0.9841
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1704.8493
Zero-point vibrational energy (Hartree): 0.148974
Internal energy at 0 K (Hartree): -435.260884
Internal energy at 298.15 K (Hartree): -435.251922
Enthalpy at 298.15 K (Hartree): -435.250978
Free energy at 298.15 K (Hartree): -435.296679
Heat capacity at 298.15 K (cal/mol K): 30.833
Atomization energy at 0 K (kcal/mol): -1699.548513145
Atomization energy at 298.15 K (kcal/mol): -1709.921864424
Atomization enthalpy at 298.15 K (kcal/mol): -1719.997776437
Atomization free energy at 298.15 K (kcal/mol): -1578.516459752