Molecule SMILES: CCn1c(c(cn1)O)N
Rotational constants A, B, C (GHz): 2.95875, 1.29588, 0.98387
Dipole moment mu (Debye): 1.7254
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1216.0122
Zero-point vibrational energy (Hartree): 0.148084
Internal energy at 0 K (Hartree): -435.278306
Internal energy at 298.15 K (Hartree): -435.268669
Enthalpy at 298.15 K (Hartree): -435.267725
Free energy at 298.15 K (Hartree): -435.313389
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1710.480974943
Atomization energy at 298.15 K (kcal/mol): -1720.430757647
Atomization enthalpy at 298.15 K (kcal/mol): -1730.50666966
Atomization free energy at 298.15 K (kcal/mol): -1589.002135142