Molecule SMILES: COCCc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.01077, 0.69683, 0.66763
Dipole moment mu (Debye): 2.0255
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1660.9959
Zero-point vibrational energy (Hartree): 0.136803
Internal energy at 0 K (Hartree): -451.30118
Internal energy at 298.15 K (Hartree): -451.292397
Enthalpy at 298.15 K (Hartree): -451.291453
Free energy at 298.15 K (Hartree): -451.336693
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1576.230444465
Atomization energy at 298.15 K (kcal/mol): -1585.826939602
Atomization enthalpy at 298.15 K (kcal/mol): -1595.30985561
Atomization free energy at 298.15 K (kcal/mol): -1461.3988075011