Molecule SMILES: O=C1CN2CCC(C2)O1
Rotational constants A, B, C (GHz): 2.95206, 1.64193, 1.42131
Dipole moment mu (Debye): 3.9627
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 965.4843
Zero-point vibrational energy (Hartree): 0.151318
Internal energy at 0 K (Hartree): -439.121198
Internal energy at 298.15 K (Hartree): -439.114294
Enthalpy at 298.15 K (Hartree): -439.11335
Free energy at 298.15 K (Hartree): -439.152646
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1772.76940081
Atomization energy at 298.15 K (kcal/mol): -1784.43479312
Atomization enthalpy at 298.15 K (kcal/mol): -1794.510705133
Atomization free energy at 298.15 K (kcal/mol): -1649.3697559601