Molecule SMILES: Cn1cc2c(n1)NCC2
Rotational constants A, B, C (GHz): 4.69158, 1.23463, 1.00266
Dipole moment mu (Debye): 2.0005
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1185.3593
Zero-point vibrational energy (Hartree): 0.151364
Internal energy at 0 K (Hartree): -398.146099
Internal energy at 298.15 K (Hartree): -398.138284
Enthalpy at 298.15 K (Hartree): -398.13734
Free energy at 298.15 K (Hartree): -398.178777
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1764.195745343
Atomization energy at 298.15 K (kcal/mol): -1775.2894769541
Atomization enthalpy at 298.15 K (kcal/mol): -1785.365388967
Atomization free energy at 298.15 K (kcal/mol): -1641.4637700691