Molecule SMILES: Cn1cc(c(c1O)N)N
Rotational constants A, B, C (GHz): 2.4748, 1.52613, 0.95627
Dipole moment mu (Debye): 1.6565
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.1674
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1207.2825
Zero-point vibrational energy (Hartree): 0.147538
Internal energy at 0 K (Hartree): -435.278398
Internal energy at 298.15 K (Hartree): -435.268171
Enthalpy at 298.15 K (Hartree): -435.267227
Free energy at 298.15 K (Hartree): -435.31481
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -1710.538705771
Atomization energy at 298.15 K (kcal/mol): -1720.118258165
Atomization enthalpy at 298.15 K (kcal/mol): -1730.194170178
Atomization free energy at 298.15 K (kcal/mol): -1589.893825431