Molecule SMILES: C1Cn2c(c(nn2)O)N1
Rotational constants A, B, C (GHz): 3.38631, 1.59304, 1.10533
Dipole moment mu (Debye): 4.4228
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1027.0883
Zero-point vibrational energy (Hartree): 0.116313
Internal energy at 0 K (Hartree): -450.110906
Internal energy at 298.15 K (Hartree): -450.103854
Enthalpy at 298.15 K (Hartree): -450.10291
Free energy at 298.15 K (Hartree): -450.142376
Heat capacity at 298.15 K (cal/mol K): 26.923
Atomization energy at 0 K (kcal/mol): -1457.174416913
Atomization energy at 298.15 K (kcal/mol): -1466.0800246411
Atomization enthalpy at 298.15 K (kcal/mol): -1474.376948639
Atomization free energy at 298.15 K (kcal/mol): -1353.1767228341