Molecule SMILES: O=CC1NCC11CO1
Rotational constants A, B, C (GHz): 2.94363, 2.00462, 1.35504
Dipole moment mu (Debye): 2.8493
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 892.3603
Zero-point vibrational energy (Hartree): 0.117589
Internal energy at 0 K (Hartree): -399.750645
Internal energy at 298.15 K (Hartree): -399.74309
Enthalpy at 298.15 K (Hartree): -399.742146
Free energy at 298.15 K (Hartree): -399.783654
Heat capacity at 298.15 K (cal/mol K): 26.858
Atomization energy at 0 K (kcal/mol): -1444.4347291951
Atomization energy at 298.15 K (kcal/mol): -1453.025327405
Atomization enthalpy at 298.15 K (kcal/mol): -1461.322878912
Atomization free energy at 298.15 K (kcal/mol): -1344.512706071