Molecule SMILES: CCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.9217, 1.7032, 1.47735
Dipole moment mu (Debye): 1.8051
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 937.3907
Zero-point vibrational energy (Hartree): 0.165744
Internal energy at 0 K (Hartree): -327.844603
Internal energy at 298.15 K (Hartree): -327.837135
Enthalpy at 298.15 K (Hartree): -327.836191
Free energy at 298.15 K (Hartree): -327.876177
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1776.060685515
Atomization energy at 298.15 K (kcal/mol): -1788.261343002
Atomization enthalpy at 298.15 K (kcal/mol): -1798.930878529
Atomization free energy at 298.15 K (kcal/mol): -1649.008310776