Molecule SMILES: c1ccnccocc1
Rotational constants A, B, C (GHz): 2.20659, 1.99585, 1.2009
Dipole moment mu (Debye): 1.895
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1021.2444
Zero-point vibrational energy (Hartree): 0.125193
Internal energy at 0 K (Hartree): -400.725621
Internal energy at 298.15 K (Hartree): -400.717973
Enthalpy at 298.15 K (Hartree): -400.717028
Free energy at 298.15 K (Hartree): -400.757983
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1661.5597457941
Atomization energy at 298.15 K (kcal/mol): -1670.9817934291
Atomization enthalpy at 298.15 K (kcal/mol): -1679.871085923
Atomization free energy at 298.15 K (kcal/mol): -1552.3606296141