Molecule SMILES: c1c(c2c(o1)CCN2)N
Rotational constants A, B, C (GHz): 3.04476, 1.57968, 1.06137
Dipole moment mu (Debye): 0.9755
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1097.2043
Zero-point vibrational energy (Hartree): 0.139441
Internal energy at 0 K (Hartree): -418.01212
Internal energy at 298.15 K (Hartree): -418.004464
Enthalpy at 298.15 K (Hartree): -418.00352
Free energy at 298.15 K (Hartree): -418.044151
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1692.393655527
Atomization energy at 298.15 K (kcal/mol): -1702.698608325
Atomization enthalpy at 298.15 K (kcal/mol): -1712.181524333
Atomization free energy at 298.15 K (kcal/mol): -1575.993246063