Molecule SMILES: c12[nH]nc(n1nnn2)O
Rotational constants A, B, C (GHz): 3.65145, 1.80383, 1.20738
Dipole moment mu (Debye): 5.7119
Isotropic polarizability alpha (Bohr^3): 57.37
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 888.272
Zero-point vibrational energy (Hartree): 0.068183
Internal energy at 0 K (Hartree): -481.000887
Internal energy at 298.15 K (Hartree): -480.994397
Enthalpy at 298.15 K (Hartree): -480.993453
Free energy at 298.15 K (Hartree): -481.031866
Heat capacity at 298.15 K (cal/mol K): 23.853
Atomization energy at 0 K (kcal/mol): -1091.270781468
Atomization energy at 298.15 K (kcal/mol): -1096.97358326
Atomization enthalpy at 298.15 K (kcal/mol): -1102.898523238
Atomization free energy at 298.15 K (kcal/mol): -1013.090690176