Molecule SMILES: C1C2N1CC21CCO1
Rotational constants A, B, C (GHz): 4.99564, 1.66644, 1.56859
Dipole moment mu (Debye): 2.8747
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 862.6768
Zero-point vibrational energy (Hartree): 0.143042
Internal energy at 0 K (Hartree): -363.791605
Internal energy at 298.15 K (Hartree): -363.784828
Enthalpy at 298.15 K (Hartree): -363.783884
Free energy at 298.15 K (Hartree): -363.822755
Heat capacity at 298.15 K (cal/mol K): 26.139
Atomization energy at 0 K (kcal/mol): -1606.470730684
Atomization energy at 298.15 K (kcal/mol): -1617.327263893
Atomization enthalpy at 298.15 K (kcal/mol): -1626.81080741
Atomization free energy at 298.15 K (kcal/mol): -1492.267230229