Molecule SMILES: Cn1c(ccn1)O
Rotational constants A, B, C (GHz): 4.05076, 3.42009, 1.87653
Dipole moment mu (Debye): 2.7379
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 645.1519
Zero-point vibrational energy (Hartree): 0.103009
Internal energy at 0 K (Hartree): -340.65257
Internal energy at 298.15 K (Hartree): -340.645874
Enthalpy at 298.15 K (Hartree): -340.64493
Free energy at 298.15 K (Hartree): -340.6836
Heat capacity at 298.15 K (cal/mol K): 23.555
Atomization energy at 0 K (kcal/mol): -1274.811516387
Atomization energy at 298.15 K (kcal/mol): -1282.163411831
Atomization enthalpy at 298.15 K (kcal/mol): -1289.275598837
Atomization free energy at 298.15 K (kcal/mol): -1189.408168996