Molecule SMILES: c1(nn2c(o1)nnn2)N
Rotational constants A, B, C (GHz): 5.78523, 1.41563, 1.1381
Dipole moment mu (Debye): 7.6548
Isotropic polarizability alpha (Bohr^3): 58.38
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 944.9714
Zero-point vibrational energy (Hartree): 0.068239
Internal energy at 0 K (Hartree): -480.994829
Internal energy at 298.15 K (Hartree): -480.988576
Enthalpy at 298.15 K (Hartree): -480.987632
Free energy at 298.15 K (Hartree): -481.025401
Heat capacity at 298.15 K (cal/mol K): 23.585
Atomization energy at 0 K (kcal/mol): -1087.469331946
Atomization energy at 298.15 K (kcal/mol): -1093.320853371
Atomization enthalpy at 298.15 K (kcal/mol): -1099.245793349
Atomization free energy at 298.15 K (kcal/mol): -1009.033844491