Molecule SMILES: COCCc1cnno1
Rotational constants A, B, C (GHz): 6.03332, 0.69274, 0.65778
Dipole moment mu (Debye): 3.6498
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1673.6237
Zero-point vibrational energy (Hartree): 0.134805
Internal energy at 0 K (Hartree): -455.113131
Internal energy at 298.15 K (Hartree): -455.104237
Enthalpy at 298.15 K (Hartree): -455.103293
Free energy at 298.15 K (Hartree): -455.148294
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1619.1031143631
Atomization energy at 298.15 K (kcal/mol): -1628.6305835101
Atomization enthalpy at 298.15 K (kcal/mol): -1638.1134995181
Atomization free energy at 298.15 K (kcal/mol): -1504.4120394151