Molecule SMILES: c1coc2n1c(cn2)O
Rotational constants A, B, C (GHz): 3.48162, 1.76398, 1.17079
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 942.372
Zero-point vibrational energy (Hartree): 0.091437
Internal energy at 0 K (Hartree): -452.767197
Internal energy at 298.15 K (Hartree): -452.760453
Enthalpy at 298.15 K (Hartree): -452.759509
Free energy at 298.15 K (Hartree): -452.798332
Heat capacity at 298.15 K (cal/mol K): 25.731
Atomization energy at 0 K (kcal/mol): -1402.7116557851
Atomization energy at 298.15 K (kcal/mol): -1410.034058306
Atomization enthalpy at 298.15 K (kcal/mol): -1417.144990294
Atomization free energy at 298.15 K (kcal/mol): -1312.234898129