Molecule SMILES: COCCc1cnn[nH]1
Rotational constants A, B, C (GHz): 5.83319, 0.67606, 0.65291
Dipole moment mu (Debye): 4.5522
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1711.1622
Zero-point vibrational energy (Hartree): 0.148366
Internal energy at 0 K (Hartree): -435.254513
Internal energy at 298.15 K (Hartree): -435.245528
Enthalpy at 298.15 K (Hartree): -435.244584
Free energy at 298.15 K (Hartree): -435.290001
Heat capacity at 298.15 K (cal/mol K): 31.032
Atomization energy at 0 K (kcal/mol): -1695.550653306
Atomization energy at 298.15 K (kcal/mol): -1705.909571878
Atomization enthalpy at 298.15 K (kcal/mol): -1715.985483891
Atomization free energy at 298.15 K (kcal/mol): -1574.3259546501