Molecule SMILES: c1c2c(c(o1)N)NCC2
Rotational constants A, B, C (GHz): 3.21015, 1.52631, 1.06186
Dipole moment mu (Debye): 0.9436
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1099.2925
Zero-point vibrational energy (Hartree): 0.139459
Internal energy at 0 K (Hartree): -418.022595
Internal energy at 298.15 K (Hartree): -418.015077
Enthalpy at 298.15 K (Hartree): -418.014132
Free energy at 298.15 K (Hartree): -418.054339
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1698.966812302
Atomization energy at 298.15 K (kcal/mol): -1709.3583613421
Atomization enthalpy at 298.15 K (kcal/mol): -1718.840649841
Atomization free energy at 298.15 K (kcal/mol): -1582.386307755