Molecule SMILES: O=C1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 4.19592, 2.08954, 1.77035
Dipole moment mu (Debye): 3.5384
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 754.275
Zero-point vibrational energy (Hartree): 0.121318
Internal energy at 0 K (Hartree): -399.796388
Internal energy at 298.15 K (Hartree): -399.790454
Enthalpy at 298.15 K (Hartree): -399.789509
Free energy at 298.15 K (Hartree): -399.826357
Heat capacity at 298.15 K (cal/mol K): 23.706
Atomization energy at 0 K (kcal/mol): -1473.138873382
Atomization energy at 298.15 K (kcal/mol): -1482.7466636811
Atomization enthalpy at 298.15 K (kcal/mol): -1491.043587679
Atomization free energy at 298.15 K (kcal/mol): -1371.309222898