Molecule SMILES: O=C1CCC(C1)N1CC1
Rotational constants A, B, C (GHz): 4.1861, 0.96338, 0.82211
Dipole moment mu (Debye): 3.1862
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1394.518
Zero-point vibrational energy (Hartree): 0.171261
Internal energy at 0 K (Hartree): -403.151831
Internal energy at 298.15 K (Hartree): -403.143447
Enthalpy at 298.15 K (Hartree): -403.142503
Free energy at 298.15 K (Hartree): -403.185367
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1928.3251168561
Atomization energy at 298.15 K (kcal/mol): -1940.8395288431
Atomization enthalpy at 298.15 K (kcal/mol): -1952.101432866
Atomization free energy at 298.15 K (kcal/mol): -1793.120772698