Molecule SMILES: c1c2c(c(o1)N)CCC2
Rotational constants A, B, C (GHz): 3.18178, 1.48563, 1.04102
Dipole moment mu (Debye): 1.6053
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1132.0549
Zero-point vibrational energy (Hartree): 0.150621
Internal energy at 0 K (Hartree): -401.985177
Internal energy at 298.15 K (Hartree): -401.977445
Enthalpy at 298.15 K (Hartree): -401.976501
Free energy at 298.15 K (Hartree): -402.017213
Heat capacity at 298.15 K (cal/mol K): 30.312
Atomization energy at 0 K (kcal/mol): -1824.0908518841
Atomization energy at 298.15 K (kcal/mol): -1835.237294251
Atomization enthalpy at 298.15 K (kcal/mol): -1845.313206264
Atomization free energy at 298.15 K (kcal/mol): -1701.3162059981