Molecule SMILES: Cc1c(nccn1)O
Rotational constants A, B, C (GHz): 3.3088, 2.4161, 1.40851
Dipole moment mu (Debye): 0.9935
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 831.5746
Zero-point vibrational energy (Hartree): 0.108938
Internal energy at 0 K (Hartree): -378.789631
Internal energy at 298.15 K (Hartree): -378.782876
Enthalpy at 298.15 K (Hartree): -378.781932
Free energy at 298.15 K (Hartree): -378.820541
Heat capacity at 298.15 K (cal/mol K): 25.351
Atomization energy at 0 K (kcal/mol): -1456.970476488
Atomization energy at 298.15 K (kcal/mol): -1465.174529154
Atomization enthalpy at 298.15 K (kcal/mol): -1472.879084656
Atomization free energy at 298.15 K (kcal/mol): -1362.364709612