Molecule SMILES: c1c2c(c[nH]1)NCC2
Rotational constants A, B, C (GHz): 4.77131, 2.00481, 1.4508
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.1704
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 837.2971
Zero-point vibrational energy (Hartree): 0.134957
Internal energy at 0 K (Hartree): -342.811365
Internal energy at 298.15 K (Hartree): -342.804962
Enthalpy at 298.15 K (Hartree): -342.804018
Free energy at 298.15 K (Hartree): -342.841539
Heat capacity at 298.15 K (cal/mol K): 25.673
Atomization energy at 0 K (kcal/mol): -1606.941989943
Atomization energy at 298.15 K (kcal/mol): -1617.144658774
Atomization enthalpy at 298.15 K (kcal/mol): -1626.035206286
Atomization free energy at 298.15 K (kcal/mol): -1498.7594383431