Molecule SMILES: COCc1nc(co1)O
Rotational constants A, B, C (GHz): 5.56458, 0.81553, 0.74923
Dipole moment mu (Debye): 1.6402
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1495.0182
Zero-point vibrational energy (Hartree): 0.123698
Internal energy at 0 K (Hartree): -475.037452
Internal energy at 298.15 K (Hartree): -475.028758
Enthalpy at 298.15 K (Hartree): -475.027814
Free energy at 298.15 K (Hartree): -475.071972
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1583.884799247
Atomization energy at 298.15 K (kcal/mol): -1592.64921745
Atomization enthalpy at 298.15 K (kcal/mol): -1601.539137453
Atomization free energy at 298.15 K (kcal/mol): -1475.527800145